REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ur3_1_M DATA FIRST_RESID 1 DATA SEQUENCE LVQRITIAPQ GPEFSRFVXG YWRLXDWNXS ARQLVSFIEE HLDLGVTTVD DATA SEQUENCE HADIYGGYQC EAAFGEALKL APHLRERXEI VSKCGIATTA REENVIGHYI DATA SEQUENCE TDRDHIIKSA EQSLINLATD HLDLLLIHRP DPLXDADEVA DAFKHLHQSG DATA SEQUENCE KVRHFGVSNF TPAQFALLQS RLPFTLATNQ VEISPVHQPL LLDGTLDQLQ DATA SEQUENCE QLRVRPXAWS CLGGGRLFND DYFQPLRDEL AVVAEELNAG SIEQVVNAWV DATA SEQUENCE LRLPSQPLPI IGSGKIERVR AAVEAETLKX TRQQWFRIRK AALGYDVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.883 176.870 0.021 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.070 42.059 0.019 0.000 0.961 2 V N 1.485 121.422 119.914 0.040 0.000 2.567 2 V HA 0.266 4.386 4.120 -0.001 0.000 0.289 2 V C -0.203 175.955 176.094 0.106 0.000 1.049 2 V CA -0.736 61.618 62.300 0.090 0.000 0.969 2 V CB 1.337 33.235 31.823 0.124 0.000 0.995 2 V HN 0.469 nan 8.190 nan 0.000 0.471 3 Q N 3.609 123.487 119.800 0.130 0.000 2.395 3 Q HA 0.242 4.581 4.340 -0.001 0.000 0.271 3 Q C -0.143 175.913 176.000 0.093 0.000 1.026 3 Q CA 0.165 56.025 55.803 0.094 0.000 0.900 3 Q CB 0.489 29.277 28.738 0.083 0.000 1.266 3 Q HN 0.504 nan 8.270 nan 0.000 0.430 4 R N 1.482 122.024 120.500 0.070 0.000 2.486 4 R HA 0.630 4.969 4.340 -0.001 0.000 0.286 4 R C -0.152 176.181 176.300 0.054 0.000 0.999 4 R CA -0.676 55.467 56.100 0.072 0.000 0.993 4 R CB 1.184 31.521 30.300 0.061 0.000 1.084 4 R HN 0.630 nan 8.270 nan 0.000 0.487 5 I N 0.293 120.899 120.570 0.059 0.000 2.680 5 I HA 0.129 4.298 4.170 -0.001 0.000 0.291 5 I C -0.801 175.304 176.117 -0.019 0.000 1.244 5 I CA -0.356 60.954 61.300 0.018 0.000 1.042 5 I CB 2.648 40.653 38.000 0.009 0.000 1.277 5 I HN 0.455 nan 8.210 nan 0.000 0.423 6 T N 7.736 122.255 114.554 -0.058 0.000 2.738 6 T HA 0.240 4.589 4.350 -0.001 0.000 0.294 6 T C 1.653 176.253 174.700 -0.166 0.000 0.914 6 T CA -0.271 61.757 62.100 -0.121 0.000 1.052 6 T CB 0.108 68.923 68.868 -0.088 0.000 0.897 6 T HN 0.553 nan 8.240 nan 0.000 0.522 7 I N 0.796 121.191 120.570 -0.292 0.000 2.700 7 I HA 0.275 4.445 4.170 -0.001 0.000 0.261 7 I C 0.841 176.842 176.117 -0.193 0.000 1.219 7 I CA 0.291 61.425 61.300 -0.277 0.000 1.463 7 I CB -0.205 37.510 38.000 -0.474 0.000 1.092 7 I HN 0.537 nan 8.210 nan 0.000 0.452 8 A N -0.151 122.558 122.820 -0.185 0.000 2.567 8 A HA 0.506 4.825 4.320 -0.001 0.000 0.291 8 A C -2.295 175.241 177.584 -0.081 0.000 1.048 8 A CA -0.940 51.035 52.037 -0.104 0.000 0.661 8 A CB 0.037 18.991 19.000 -0.078 0.000 1.288 8 A HN -0.103 nan 8.150 nan 0.000 0.424 9 P HA -0.249 nan 4.420 nan 0.000 0.212 9 P C 0.674 177.968 177.300 -0.011 0.000 1.128 9 P CA 1.911 65.004 63.100 -0.011 0.000 0.961 9 P CB 0.207 31.918 31.700 0.017 0.000 0.782 10 Q N -0.956 118.851 119.800 0.012 0.000 2.222 10 Q HA 0.235 4.575 4.340 -0.001 0.000 0.206 10 Q C 1.022 177.028 176.000 0.009 0.000 0.877 10 Q CA 0.156 55.982 55.803 0.038 0.000 0.958 10 Q CB 0.002 28.794 28.738 0.090 0.000 1.075 10 Q HN 0.220 nan 8.270 nan 0.000 0.483 11 G N 2.597 111.323 108.800 -0.124 0.000 2.588 11 G HA2 0.309 4.269 3.960 -0.001 0.000 0.278 11 G HA3 0.309 4.269 3.960 -0.001 0.000 0.278 11 G C -2.289 172.300 174.900 -0.518 0.000 1.307 11 G CA -0.637 44.221 45.100 -0.403 0.000 1.016 11 G HN 0.048 nan 8.290 nan 0.000 0.503 12 P HA 0.262 nan 4.420 nan 0.000 0.280 12 P C -0.854 176.241 177.300 -0.342 0.000 1.272 12 P CA -0.529 62.274 63.100 -0.494 0.000 0.819 12 P CB 1.781 33.190 31.700 -0.485 0.000 1.122 13 E N 0.539 120.693 120.200 -0.077 0.000 2.227 13 E HA 0.360 4.710 4.350 -0.001 0.000 0.282 13 E C -1.163 175.606 176.600 0.282 0.000 1.015 13 E CA -0.372 56.041 56.400 0.023 0.000 0.823 13 E CB 0.321 30.054 29.700 0.054 0.000 1.081 13 E HN 0.193 nan 8.360 nan 0.000 0.396 14 F N 0.696 120.629 119.950 -0.028 0.000 2.639 14 F HA 0.323 4.850 4.527 -0.001 0.000 0.339 14 F C 0.340 176.147 175.800 0.011 0.000 1.071 14 F CA -1.414 56.580 58.000 -0.010 0.000 0.994 14 F CB 1.576 40.561 39.000 -0.025 0.000 1.341 14 F HN 0.399 nan 8.300 nan 0.000 0.498 15 S N 0.348 116.157 115.700 0.181 0.000 2.480 15 S HA 0.400 4.869 4.470 -0.001 0.000 0.286 15 S C 0.952 175.636 174.600 0.140 0.000 1.180 15 S CA -0.653 57.628 58.200 0.135 0.000 1.075 15 S CB 1.799 65.061 63.200 0.104 0.000 0.996 15 S HN 0.644 nan 8.310 nan 0.000 0.487 16 R N 1.512 122.088 120.500 0.127 0.000 2.178 16 R HA -0.089 4.251 4.340 -0.001 0.000 0.257 16 R C -0.561 175.684 176.300 -0.090 0.000 1.163 16 R CA 1.683 57.801 56.100 0.029 0.000 0.981 16 R CB -0.464 29.870 30.300 0.055 0.000 0.878 16 R HN 0.702 nan 8.270 nan 0.000 0.454 17 F N -0.586 119.383 119.950 0.032 0.000 2.436 17 F HA 0.345 4.872 4.527 -0.001 0.000 0.340 17 F C 0.307 176.097 175.800 -0.017 0.000 1.113 17 F CA -0.853 57.156 58.000 0.015 0.000 1.022 17 F CB 1.684 40.685 39.000 0.001 0.000 1.128 17 F HN -0.148 nan 8.300 nan 0.000 0.466 21 Y N 2.136 122.394 120.300 -0.070 0.000 2.933 21 Y HA 0.204 4.754 4.550 -0.000 0.000 0.380 21 Y C 1.373 177.198 175.900 -0.125 0.000 1.056 21 Y CA -0.784 57.253 58.100 -0.105 0.000 1.704 21 Y CB 0.288 38.599 38.460 -0.248 0.000 1.558 21 Y HN 0.752 nan 8.280 nan 0.000 0.501 22 W N 1.232 122.369 121.300 -0.273 0.000 2.381 22 W HA -0.053 4.606 4.660 -0.001 0.000 0.301 22 W C 0.664 176.901 176.519 -0.470 0.000 1.205 22 W CA 1.516 58.536 57.345 -0.541 0.000 1.285 22 W CB 0.060 29.127 29.460 -0.654 0.000 1.133 22 W HN 0.105 nan 8.180 nan 0.000 0.521 23 R N 0.723 121.087 120.500 -0.227 0.000 2.791 23 R HA 0.095 4.434 4.340 -0.001 0.000 0.357 23 R C 0.413 175.958 176.300 -1.258 0.000 1.173 23 R CA -0.602 55.199 56.100 -0.499 0.000 1.060 23 R CB -0.249 29.857 30.300 -0.323 0.000 1.406 23 R HN -0.035 nan 8.270 nan 0.000 0.580 27 W N 2.851 124.133 121.300 -0.029 0.000 2.961 27 W HA 0.217 4.877 4.660 -0.001 0.000 0.240 27 W C 0.833 177.330 176.519 -0.037 0.000 1.305 27 W CA -0.133 57.178 57.345 -0.057 0.000 1.465 27 W CB -1.117 28.279 29.460 -0.106 0.000 1.135 27 W HN -0.028 nan 8.180 nan 0.000 0.688 31 A N 1.833 124.678 122.820 0.042 0.000 1.892 31 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 31 A C 2.143 179.740 177.584 0.020 0.000 1.188 31 A CA 2.013 54.063 52.037 0.023 0.000 0.631 31 A CB -1.078 17.925 19.000 0.005 0.000 0.822 31 A HN 1.039 nan 8.150 nan 0.000 0.447 32 R N -0.701 119.814 120.500 0.025 0.000 2.235 32 R HA 0.012 4.352 4.340 -0.001 0.000 0.213 32 R C 1.788 178.115 176.300 0.045 0.000 1.059 32 R CA 1.329 57.444 56.100 0.025 0.000 0.997 32 R CB -0.348 29.965 30.300 0.021 0.000 0.884 32 R HN 0.597 nan 8.270 nan 0.000 0.462 33 Q N 0.347 120.184 119.800 0.062 0.000 2.269 33 Q HA 0.013 4.353 4.340 -0.001 0.000 0.201 33 Q C 1.702 177.790 176.000 0.147 0.000 0.946 33 Q CA 0.579 56.435 55.803 0.087 0.000 0.877 33 Q CB 0.159 28.943 28.738 0.076 0.000 0.963 33 Q HN 0.246 nan 8.270 nan 0.000 0.472 34 L N -0.404 120.908 121.223 0.147 0.000 2.162 34 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 34 L C 1.913 178.876 176.870 0.156 0.000 1.086 34 L CA 1.103 56.083 54.840 0.232 0.000 0.778 34 L CB -0.154 42.013 42.059 0.181 0.000 0.928 34 L HN -0.056 nan 8.230 nan 0.000 0.446 35 V N -0.170 119.766 119.914 0.036 0.000 2.469 35 V HA -0.239 3.881 4.120 -0.001 0.000 0.251 35 V C 2.535 178.626 176.094 -0.006 0.000 1.064 35 V CA 1.779 64.060 62.300 -0.031 0.000 1.066 35 V CB -1.053 30.749 31.823 -0.035 0.000 0.667 35 V HN 0.698 nan 8.190 nan 0.000 0.461 36 S N -0.649 115.081 115.700 0.050 0.000 2.458 36 S HA -0.042 4.428 4.470 -0.001 0.000 0.223 36 S C 1.792 176.436 174.600 0.073 0.000 1.019 36 S CA 0.655 58.880 58.200 0.042 0.000 0.937 36 S CB -0.490 62.742 63.200 0.053 0.000 0.788 36 S HN 0.504 nan 8.310 nan 0.000 0.511 37 F N 2.773 122.732 119.950 0.016 0.000 2.163 37 F HA 0.188 4.715 4.527 -0.001 0.000 0.297 37 F C 1.718 177.534 175.800 0.026 0.000 1.094 37 F CA 0.551 58.582 58.000 0.052 0.000 1.290 37 F CB -0.465 38.614 39.000 0.132 0.000 1.017 37 F HN 0.096 nan 8.300 nan 0.000 0.483 38 I N 0.429 120.951 120.570 -0.081 0.000 2.099 38 I HA -0.312 3.857 4.170 -0.001 0.000 0.239 38 I C 2.475 178.188 176.117 -0.674 0.000 1.066 38 I CA 1.933 62.952 61.300 -0.470 0.000 1.324 38 I CB -0.746 37.159 38.000 -0.159 0.000 1.037 38 I HN 0.146 nan 8.210 nan 0.000 0.401 39 E N 0.850 120.855 120.200 -0.325 0.000 2.065 39 E HA -0.303 4.046 4.350 -0.001 0.000 0.201 39 E C 2.083 178.534 176.600 -0.248 0.000 1.016 39 E CA 1.930 58.184 56.400 -0.243 0.000 0.818 39 E CB -0.020 29.604 29.700 -0.128 0.000 0.749 39 E HN 0.448 nan 8.360 nan 0.000 0.453 40 E N -1.058 119.002 120.200 -0.232 0.000 2.118 40 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 40 E C 1.974 178.457 176.600 -0.195 0.000 0.992 40 E CA 1.480 57.771 56.400 -0.182 0.000 0.804 40 E CB -0.203 29.414 29.700 -0.138 0.000 0.741 40 E HN 0.592 nan 8.360 nan 0.000 0.458 41 H N -0.524 118.364 119.070 -0.305 0.000 2.512 41 H HA 0.099 4.655 4.556 -0.001 0.000 0.279 41 H C 1.826 177.070 175.328 -0.140 0.000 0.999 41 H CA 0.462 56.348 56.048 -0.269 0.000 1.283 41 H CB -0.426 29.095 29.762 -0.402 0.000 1.421 41 H HN 0.063 nan 8.280 nan 0.000 0.554 42 L N 0.371 121.467 121.223 -0.212 0.000 2.093 42 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 42 L C 1.622 178.472 176.870 -0.034 0.000 1.085 42 L CA 1.391 56.191 54.840 -0.066 0.000 0.755 42 L CB -0.219 41.738 42.059 -0.170 0.000 0.904 42 L HN 0.283 nan 8.230 nan 0.000 0.435 43 D N -0.031 120.327 120.400 -0.070 0.000 2.224 43 D HA -0.107 4.533 4.640 -0.001 0.000 0.205 43 D C 2.349 178.633 176.300 -0.028 0.000 0.965 43 D CA 0.938 54.912 54.000 -0.044 0.000 0.852 43 D CB 0.056 40.824 40.800 -0.053 0.000 0.947 43 D HN 0.276 nan 8.370 nan 0.000 0.494 44 L N -0.588 120.617 121.223 -0.029 0.000 2.201 44 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 44 L C 1.857 178.720 176.870 -0.012 0.000 1.105 44 L CA 1.231 56.053 54.840 -0.030 0.000 0.775 44 L CB 0.024 42.055 42.059 -0.046 0.000 0.913 44 L HN 0.245 nan 8.230 nan 0.000 0.440 45 G N -1.551 107.258 108.800 0.016 0.000 2.480 45 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.193 45 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.193 45 G C 0.206 175.145 174.900 0.065 0.000 1.004 45 G CA -0.153 44.968 45.100 0.035 0.000 0.696 45 G HN -0.025 nan 8.290 nan 0.000 0.478 46 V N 3.405 123.363 119.914 0.073 0.000 2.390 46 V HA 0.401 4.520 4.120 -0.001 0.000 0.260 46 V C 1.639 177.825 176.094 0.153 0.000 1.043 46 V CA 1.589 63.937 62.300 0.081 0.000 1.047 46 V CB 0.444 32.259 31.823 -0.014 0.000 1.066 46 V HN 0.736 nan 8.190 nan 0.000 0.481 47 T N -0.158 114.452 114.554 0.093 0.000 3.044 47 T HA 0.103 4.452 4.350 -0.001 0.000 0.260 47 T C 0.648 175.360 174.700 0.019 0.000 1.019 47 T CA -0.077 62.081 62.100 0.096 0.000 0.921 47 T CB 0.189 69.093 68.868 0.060 0.000 1.053 47 T HN 0.506 nan 8.240 nan 0.000 0.533 48 T N 3.407 117.913 114.554 -0.079 0.000 2.767 48 T HA 0.618 4.968 4.350 -0.001 0.000 0.284 48 T C -0.191 174.411 174.700 -0.163 0.000 0.973 48 T CA -0.607 61.332 62.100 -0.269 0.000 0.996 48 T CB 1.525 70.051 68.868 -0.569 0.000 0.927 48 T HN 0.417 nan 8.240 nan 0.000 0.456 49 V N 0.583 120.419 119.914 -0.130 0.000 2.459 49 V HA 0.694 4.813 4.120 -0.001 0.000 0.295 49 V C -0.745 175.278 176.094 -0.118 0.000 1.029 49 V CA -1.036 61.234 62.300 -0.049 0.000 0.874 49 V CB 1.798 33.630 31.823 0.016 0.000 0.985 49 V HN 0.711 nan 8.190 nan 0.000 0.438 50 D N 2.749 123.091 120.400 -0.098 0.000 2.329 50 D HA 0.453 5.093 4.640 -0.001 0.000 0.232 50 D C -0.401 175.802 176.300 -0.163 0.000 1.088 50 D CA -0.011 53.934 54.000 -0.090 0.000 0.835 50 D CB 0.613 41.410 40.800 -0.004 0.000 1.078 50 D HN 0.780 nan 8.370 nan 0.000 0.495 51 H N 1.357 120.369 119.070 -0.097 0.000 2.797 51 H HA 0.868 5.424 4.556 -0.001 0.000 0.362 51 H C -0.789 174.318 175.328 -0.369 0.000 1.183 51 H CA -1.022 54.946 56.048 -0.134 0.000 1.197 51 H CB 2.065 31.687 29.762 -0.234 0.000 1.835 51 H HN 0.485 nan 8.280 nan 0.000 0.567 52 A N 0.642 123.196 122.820 -0.443 0.000 2.610 52 A HA 0.237 4.557 4.320 -0.001 0.000 0.291 52 A C 0.246 177.508 177.584 -0.537 0.000 1.086 52 A CA -0.563 50.953 52.037 -0.867 0.000 0.677 52 A CB 1.560 19.300 19.000 -2.100 0.000 1.278 52 A HN 0.644 nan 8.150 nan 0.000 0.414 53 D N 0.356 120.547 120.400 -0.349 0.000 2.240 53 D HA -0.200 4.440 4.640 -0.001 0.000 0.204 53 D C 1.845 177.999 176.300 -0.243 0.000 1.018 53 D CA 2.565 56.498 54.000 -0.112 0.000 0.887 53 D CB -0.238 40.597 40.800 0.059 0.000 1.087 53 D HN 0.726 nan 8.370 nan 0.000 0.464 54 I N -1.643 118.694 120.570 -0.388 0.000 3.083 54 I HA -0.118 4.051 4.170 -0.001 0.000 0.273 54 I C 0.094 175.992 176.117 -0.365 0.000 1.297 54 I CA 0.219 61.096 61.300 -0.706 0.000 1.452 54 I CB -0.627 37.092 38.000 -0.469 0.000 1.078 54 I HN -0.099 nan 8.210 nan 0.000 0.484 55 Y N 3.593 123.676 120.300 -0.362 0.000 2.745 55 Y HA 0.265 4.815 4.550 -0.001 0.000 0.335 55 Y C 1.601 177.399 175.900 -0.171 0.000 1.212 55 Y CA 0.210 58.123 58.100 -0.311 0.000 1.535 55 Y CB -0.628 37.629 38.460 -0.338 0.000 1.220 55 Y HN 0.418 nan 8.280 nan 0.000 0.531 56 G N 2.266 111.089 108.800 0.039 0.000 2.182 56 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.248 56 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.248 56 G C 0.823 175.727 174.900 0.008 0.000 1.042 56 G CA 0.438 45.553 45.100 0.024 0.000 0.775 56 G HN 1.726 nan 8.290 nan 0.000 0.501 57 G N -0.813 107.957 108.800 -0.049 0.000 2.295 57 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.287 57 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.287 57 G C 0.639 175.611 174.900 0.121 0.000 1.055 57 G CA 0.880 45.977 45.100 -0.005 0.000 0.922 57 G HN 2.174 nan 8.290 nan 0.000 0.503 58 Y N -3.204 117.121 120.300 0.041 0.000 3.790 58 Y HA -0.257 4.292 4.550 -0.000 0.000 0.226 58 Y C 1.541 177.456 175.900 0.026 0.000 1.257 58 Y CA 1.693 59.809 58.100 0.026 0.000 1.765 58 Y CB -2.053 36.418 38.460 0.018 0.000 1.552 58 Y HN 0.594 nan 8.280 nan 0.000 0.650 59 Q N -2.515 117.358 119.800 0.123 0.000 2.404 59 Q HA 0.071 4.411 4.340 -0.001 0.000 0.262 59 Q C 1.939 177.991 176.000 0.086 0.000 0.846 59 Q CA 0.697 56.557 55.803 0.095 0.000 0.978 59 Q CB 0.088 28.871 28.738 0.074 0.000 1.156 59 Q HN 0.600 nan 8.270 nan 0.000 0.548 60 C N 1.781 121.137 119.300 0.093 0.000 2.413 60 C HA -0.154 4.305 4.460 -0.001 0.000 0.276 60 C C 2.240 177.323 174.990 0.155 0.000 1.248 60 C CA 1.149 60.248 59.018 0.135 0.000 1.742 60 C CB -0.624 27.218 27.740 0.171 0.000 2.017 60 C HN 0.529 nan 8.230 nan 0.000 0.481 61 E N 0.970 121.216 120.200 0.077 0.000 2.058 61 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 61 E C 2.436 179.039 176.600 0.005 0.000 0.997 61 E CA 1.431 57.790 56.400 -0.068 0.000 0.801 61 E CB -0.351 29.285 29.700 -0.107 0.000 0.746 61 E HN 0.688 nan 8.360 nan 0.000 0.450 62 A N 1.803 124.645 122.820 0.036 0.000 1.883 62 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 62 A C 2.452 180.068 177.584 0.055 0.000 1.186 62 A CA 2.039 54.098 52.037 0.038 0.000 0.624 62 A CB -0.807 18.219 19.000 0.042 0.000 0.822 62 A HN 0.306 nan 8.150 nan 0.000 0.444 63 A N -1.174 121.695 122.820 0.081 0.000 1.865 63 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 63 A C 2.097 179.741 177.584 0.099 0.000 1.191 63 A CA 1.787 53.877 52.037 0.088 0.000 0.623 63 A CB -0.903 18.161 19.000 0.106 0.000 0.826 63 A HN 0.720 nan 8.150 nan 0.000 0.444 64 F N 1.139 121.084 119.950 -0.009 0.000 2.120 64 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 64 F C 2.353 178.111 175.800 -0.071 0.000 1.095 64 F CA 1.688 59.657 58.000 -0.051 0.000 1.249 64 F CB -0.703 38.246 39.000 -0.085 0.000 0.995 64 F HN 0.221 nan 8.300 nan 0.000 0.480 65 G N -0.053 108.790 108.800 0.071 0.000 2.459 65 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 65 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 65 G C 1.559 176.415 174.900 -0.072 0.000 1.183 65 G CA 0.938 46.031 45.100 -0.011 0.000 0.776 65 G HN 0.333 nan 8.290 nan 0.000 0.552 66 E N 0.885 121.059 120.200 -0.044 0.000 2.086 66 E HA -0.219 4.130 4.350 -0.001 0.000 0.200 66 E C 2.917 179.469 176.600 -0.079 0.000 1.012 66 E CA 1.350 57.725 56.400 -0.042 0.000 0.812 66 E CB -0.645 29.046 29.700 -0.015 0.000 0.743 66 E HN 0.397 nan 8.360 nan 0.000 0.453 67 A N 1.101 123.839 122.820 -0.136 0.000 1.930 67 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 67 A C 2.310 179.756 177.584 -0.230 0.000 1.175 67 A CA 0.862 52.791 52.037 -0.180 0.000 0.627 67 A CB -0.618 18.238 19.000 -0.240 0.000 0.815 67 A HN 0.243 nan 8.150 nan 0.000 0.443 68 L N -0.847 120.189 121.223 -0.313 0.000 2.201 68 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 68 L C 2.352 179.155 176.870 -0.111 0.000 1.105 68 L CA 1.228 55.920 54.840 -0.246 0.000 0.775 68 L CB -0.223 41.709 42.059 -0.210 0.000 0.913 68 L HN 0.385 nan 8.230 nan 0.000 0.440 69 K N -0.294 120.054 120.400 -0.085 0.000 2.148 69 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 69 K C 1.977 178.563 176.600 -0.024 0.000 1.050 69 K CA 0.984 57.247 56.287 -0.040 0.000 0.942 69 K CB -0.011 32.470 32.500 -0.031 0.000 0.724 69 K HN 0.353 nan 8.250 nan 0.000 0.446 70 L N -0.006 121.197 121.223 -0.033 0.000 2.156 70 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 70 L C 1.098 177.981 176.870 0.022 0.000 1.095 70 L CA 0.571 55.405 54.840 -0.010 0.000 0.770 70 L CB 0.010 42.059 42.059 -0.017 0.000 0.914 70 L HN 0.017 nan 8.230 nan 0.000 0.439 71 A N -0.758 122.077 122.820 0.026 0.000 3.258 71 A HA 0.365 4.685 4.320 -0.001 0.000 0.318 71 A C -1.648 176.018 177.584 0.136 0.000 0.990 71 A CA -0.940 51.182 52.037 0.141 0.000 0.885 71 A CB -0.096 18.962 19.000 0.095 0.000 1.090 71 A HN -0.056 nan 8.150 nan 0.000 0.479 72 P HA -0.267 nan 4.420 nan 0.000 0.218 72 P C 0.930 178.299 177.300 0.114 0.000 1.147 72 P CA 1.765 64.916 63.100 0.085 0.000 0.827 72 P CB -0.283 31.456 31.700 0.067 0.000 0.778 73 H N -1.106 117.955 119.070 -0.015 0.000 2.556 73 H HA 0.127 4.683 4.556 -0.001 0.000 0.268 73 H C 1.768 177.093 175.328 -0.006 0.000 0.996 73 H CA 0.083 56.127 56.048 -0.006 0.000 1.157 73 H CB -1.274 28.484 29.762 -0.008 0.000 1.355 73 H HN 0.186 nan 8.280 nan 0.000 0.597 74 L N -0.011 120.988 121.223 -0.372 0.000 2.395 74 L HA -0.029 4.311 4.340 -0.001 0.000 0.218 74 L C 2.761 179.558 176.870 -0.122 0.000 1.130 74 L CA 0.432 55.075 54.840 -0.329 0.000 0.826 74 L CB -0.190 41.695 42.059 -0.290 0.000 0.941 74 L HN 0.162 nan 8.230 nan 0.000 0.451 75 R N 1.506 121.974 120.500 -0.055 0.000 2.075 75 R HA -0.226 4.113 4.340 -0.001 0.000 0.230 75 R C 2.106 178.416 176.300 0.018 0.000 1.140 75 R CA 2.201 58.301 56.100 -0.001 0.000 0.928 75 R CB -0.519 29.791 30.300 0.018 0.000 0.834 75 R HN 0.526 nan 8.270 nan 0.000 0.429 76 E N 0.319 120.539 120.200 0.033 0.000 2.169 76 E HA -0.239 4.111 4.350 -0.001 0.000 0.202 76 E C 0.616 177.236 176.600 0.034 0.000 1.016 76 E CA 1.064 57.494 56.400 0.050 0.000 0.817 76 E CB -0.358 29.372 29.700 0.050 0.000 0.736 76 E HN 0.188 nan 8.360 nan 0.000 0.462 80 I N 2.504 122.999 120.570 -0.125 0.000 2.392 80 I HA 0.524 4.694 4.170 -0.001 0.000 0.295 80 I C -0.518 175.524 176.117 -0.125 0.000 0.985 80 I CA -1.188 60.033 61.300 -0.132 0.000 1.221 80 I CB 1.332 39.244 38.000 -0.147 0.000 1.366 80 I HN 0.201 nan 8.210 nan 0.000 0.467 81 V N 5.121 124.966 119.914 -0.115 0.000 2.487 81 V HA 0.488 4.608 4.120 -0.001 0.000 0.298 81 V C -0.229 175.811 176.094 -0.090 0.000 1.028 81 V CA -0.251 61.995 62.300 -0.090 0.000 0.860 81 V CB 1.855 33.631 31.823 -0.079 0.000 0.991 81 V HN 0.816 nan 8.190 nan 0.000 0.427 82 S N 4.177 119.803 115.700 -0.125 0.000 2.661 82 S HA 0.809 5.279 4.470 -0.001 0.000 0.285 82 S C -1.169 173.306 174.600 -0.208 0.000 1.138 82 S CA -0.758 57.345 58.200 -0.163 0.000 0.855 82 S CB 2.023 65.132 63.200 -0.150 0.000 1.136 82 S HN 0.730 nan 8.310 nan 0.000 0.484 83 K N 0.138 120.367 120.400 -0.285 0.000 2.466 83 K HA 0.832 5.152 4.320 -0.001 0.000 0.260 83 K C -1.330 175.188 176.600 -0.136 0.000 1.011 83 K CA -0.921 55.192 56.287 -0.290 0.000 0.871 83 K CB 1.545 33.640 32.500 -0.675 0.000 1.404 83 K HN 0.892 nan 8.250 nan 0.000 0.450 84 C N -2.762 116.541 119.300 0.004 0.000 3.311 84 C HA 0.898 5.358 4.460 -0.001 0.000 0.325 84 C C 0.753 175.894 174.990 0.250 0.000 1.352 84 C CA 0.263 59.373 59.018 0.154 0.000 1.308 84 C CB 0.667 28.489 27.740 0.136 0.000 1.619 84 C HN 1.063 nan 8.230 nan 0.000 0.469 85 G N 0.453 109.449 108.800 0.326 0.000 2.296 85 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.188 85 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.188 85 G C -0.398 174.623 174.900 0.201 0.000 1.000 85 G CA 0.168 45.419 45.100 0.251 0.000 0.672 85 G HN 1.015 nan 8.290 nan 0.000 0.483 86 I N 1.591 122.267 120.570 0.175 0.000 2.412 86 I HA 0.660 4.830 4.170 -0.001 0.000 0.296 86 I C 0.268 176.387 176.117 0.004 0.000 0.987 86 I CA -0.741 60.602 61.300 0.072 0.000 1.180 86 I CB 2.042 39.944 38.000 -0.163 0.000 1.340 86 I HN 0.235 nan 8.210 nan 0.000 0.455 87 A N 4.365 127.092 122.820 -0.156 0.000 2.323 87 A HA 0.625 4.945 4.320 -0.001 0.000 0.305 87 A C -0.067 177.404 177.584 -0.188 0.000 1.275 87 A CA -0.520 51.383 52.037 -0.223 0.000 0.804 87 A CB 0.591 19.168 19.000 -0.704 0.000 1.152 87 A HN 0.727 nan 8.150 nan 0.000 0.487 88 T N -0.893 113.655 114.554 -0.011 0.000 2.934 88 T HA 0.445 4.795 4.350 -0.001 0.000 0.283 88 T C 1.146 175.886 174.700 0.066 0.000 1.005 88 T CA 0.257 62.355 62.100 -0.003 0.000 1.041 88 T CB 1.081 69.931 68.868 -0.031 0.000 1.042 88 T HN 0.909 nan 8.240 nan 0.000 0.505 89 T N -1.810 112.772 114.554 0.046 0.000 3.227 89 T HA 0.157 4.507 4.350 -0.001 0.000 0.257 89 T C 1.854 176.604 174.700 0.084 0.000 1.162 89 T CA 0.228 62.366 62.100 0.063 0.000 1.051 89 T CB -0.701 68.192 68.868 0.042 0.000 0.953 89 T HN 0.800 nan 8.240 nan 0.000 0.535 90 A N 1.040 123.932 122.820 0.120 0.000 2.168 90 A HA 0.219 4.538 4.320 -0.001 0.000 0.215 90 A C 1.278 178.965 177.584 0.172 0.000 1.152 90 A CA 0.147 52.272 52.037 0.147 0.000 0.716 90 A CB -0.165 18.936 19.000 0.169 0.000 0.794 90 A HN 0.541 nan 8.150 nan 0.000 0.465 91 R N -0.914 119.682 120.500 0.160 0.000 2.711 91 R HA 0.376 4.716 4.340 -0.001 0.000 0.284 91 R C -0.103 176.232 176.300 0.059 0.000 0.968 91 R CA -0.451 55.698 56.100 0.082 0.000 0.924 91 R CB 1.096 31.412 30.300 0.025 0.000 1.162 91 R HN 0.328 nan 8.270 nan 0.000 0.465 92 E N 1.052 121.272 120.200 0.034 0.000 2.418 92 E HA -0.148 4.202 4.350 -0.001 0.000 0.197 92 E C 0.503 177.122 176.600 0.032 0.000 1.026 92 E CA 0.911 57.330 56.400 0.031 0.000 0.862 92 E CB 0.310 30.021 29.700 0.019 0.000 0.799 92 E HN 0.488 nan 8.360 nan 0.000 0.518 93 E N 0.704 120.925 120.200 0.035 0.000 2.216 93 E HA -0.030 4.320 4.350 -0.001 0.000 0.192 93 E C 0.006 176.658 176.600 0.085 0.000 0.988 93 E CA 0.507 56.934 56.400 0.045 0.000 0.834 93 E CB 0.149 29.874 29.700 0.042 0.000 0.772 93 E HN 0.117 nan 8.360 nan 0.000 0.479 94 N N 0.915 119.682 118.700 0.112 0.000 2.801 94 N HA 0.060 4.800 4.740 -0.001 0.000 0.235 94 N C 0.244 175.821 175.510 0.112 0.000 1.069 94 N CA -0.050 53.108 53.050 0.180 0.000 0.946 94 N CB 1.576 40.156 38.487 0.155 0.000 1.212 94 N HN -0.094 nan 8.380 nan 0.000 0.509 95 V N 0.982 120.944 119.914 0.080 0.000 2.809 95 V HA 0.033 4.153 4.120 -0.001 0.000 0.256 95 V C 1.162 177.286 176.094 0.050 0.000 1.080 95 V CA 1.072 63.400 62.300 0.046 0.000 1.102 95 V CB -0.358 31.476 31.823 0.018 0.000 0.705 95 V HN 0.613 nan 8.190 nan 0.000 0.475 96 I N -0.910 119.712 120.570 0.086 0.000 2.969 96 I HA 0.696 4.866 4.170 -0.001 0.000 0.307 96 I C 0.302 176.497 176.117 0.130 0.000 1.149 96 I CA -0.855 60.491 61.300 0.077 0.000 1.008 96 I CB 2.088 40.112 38.000 0.041 0.000 1.232 96 I HN 0.127 nan 8.210 nan 0.000 0.435 97 G N 5.465 114.278 108.800 0.023 0.000 2.396 97 G HA2 0.398 4.357 3.960 -0.001 0.000 0.292 97 G HA3 0.398 4.357 3.960 -0.001 0.000 0.292 97 G C -0.448 174.360 174.900 -0.153 0.000 1.106 97 G CA -0.130 44.921 45.100 -0.081 0.000 1.055 97 G HN 0.827 nan 8.290 nan 0.000 0.424 98 H N 0.984 119.909 119.070 -0.242 0.000 2.906 98 H HA 0.534 5.089 4.556 -0.001 0.000 0.337 98 H C -1.440 173.683 175.328 -0.343 0.000 1.257 98 H CA -1.083 54.756 56.048 -0.348 0.000 1.192 98 H CB 1.004 30.663 29.762 -0.171 0.000 1.912 98 H HN 0.296 nan 8.280 nan 0.000 0.573 99 Y N -0.314 119.998 120.300 0.020 0.000 2.457 99 Y HA 0.530 5.079 4.550 -0.001 0.000 0.333 99 Y C 0.276 176.169 175.900 -0.012 0.000 1.119 99 Y CA -1.320 56.753 58.100 -0.045 0.000 1.143 99 Y CB 1.561 40.025 38.460 0.008 0.000 1.230 99 Y HN 0.430 nan 8.280 nan 0.000 0.469 100 I N 1.821 122.428 120.570 0.061 0.000 2.560 100 I HA 0.182 4.352 4.170 -0.001 0.000 0.278 100 I C -0.413 175.668 176.117 -0.061 0.000 1.089 100 I CA -0.385 60.848 61.300 -0.112 0.000 1.086 100 I CB 1.369 39.045 38.000 -0.539 0.000 1.202 100 I HN 0.708 nan 8.210 nan 0.000 0.471 101 T N -1.202 113.377 114.554 0.042 0.000 3.313 101 T HA 0.308 4.658 4.350 -0.001 0.000 0.263 101 T C -0.011 174.720 174.700 0.052 0.000 0.983 101 T CA -0.627 61.519 62.100 0.077 0.000 0.963 101 T CB -0.271 68.634 68.868 0.061 0.000 1.141 101 T HN 0.282 nan 8.240 nan 0.000 0.526 102 D N 1.449 121.890 120.400 0.067 0.000 2.283 102 D HA 0.222 4.862 4.640 -0.001 0.000 0.248 102 D C 1.194 177.538 176.300 0.073 0.000 1.072 102 D CA -0.647 53.385 54.000 0.053 0.000 0.929 102 D CB 2.028 42.859 40.800 0.051 0.000 1.182 102 D HN 0.155 nan 8.370 nan 0.000 0.433 103 R N 1.292 121.807 120.500 0.025 0.000 2.171 103 R HA -0.219 4.121 4.340 -0.001 0.000 0.232 103 R C 1.093 177.414 176.300 0.035 0.000 1.116 103 R CA 1.965 58.071 56.100 0.011 0.000 0.901 103 R CB -0.132 30.155 30.300 -0.021 0.000 0.850 103 R HN 0.465 nan 8.270 nan 0.000 0.431 104 D N -0.728 119.687 120.400 0.026 0.000 2.172 104 D HA -0.234 4.406 4.640 -0.001 0.000 0.196 104 D C 1.854 178.187 176.300 0.056 0.000 0.999 104 D CA 1.361 55.374 54.000 0.023 0.000 0.856 104 D CB -0.538 40.273 40.800 0.018 0.000 0.934 104 D HN 0.492 nan 8.370 nan 0.000 0.453 105 H N 0.827 119.913 119.070 0.027 0.000 2.389 105 H HA -0.024 4.532 4.556 -0.001 0.000 0.299 105 H C 2.341 177.707 175.328 0.064 0.000 1.081 105 H CA 0.763 56.838 56.048 0.044 0.000 1.345 105 H CB -0.113 29.681 29.762 0.053 0.000 1.393 105 H HN 0.155 nan 8.280 nan 0.000 0.520 106 I N 0.432 121.067 120.570 0.107 0.000 2.315 106 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 106 I C 2.561 178.721 176.117 0.071 0.000 1.117 106 I CA 0.887 62.252 61.300 0.107 0.000 1.404 106 I CB -0.158 37.936 38.000 0.157 0.000 1.071 106 I HN 0.204 nan 8.210 nan 0.000 0.419 107 I N 0.561 121.174 120.570 0.073 0.000 2.252 107 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 107 I C 2.617 178.753 176.117 0.033 0.000 1.102 107 I CA 1.211 62.573 61.300 0.104 0.000 1.385 107 I CB -0.351 37.707 38.000 0.096 0.000 1.064 107 I HN 0.187 nan 8.210 nan 0.000 0.414 108 K N 1.090 121.465 120.400 -0.041 0.000 1.987 108 K HA -0.214 4.106 4.320 -0.001 0.000 0.216 108 K C 2.280 178.813 176.600 -0.111 0.000 1.051 108 K CA 2.375 58.611 56.287 -0.085 0.000 0.942 108 K CB -0.096 32.321 32.500 -0.138 0.000 0.722 108 K HN 0.162 nan 8.250 nan 0.000 0.444 109 S N 0.863 116.434 115.700 -0.216 0.000 2.374 109 S HA -0.217 4.252 4.470 -0.001 0.000 0.227 109 S C 2.073 176.640 174.600 -0.055 0.000 1.037 109 S CA 1.301 59.411 58.200 -0.149 0.000 1.024 109 S CB -0.529 62.560 63.200 -0.185 0.000 0.861 109 S HN 0.550 nan 8.310 nan 0.000 0.456 110 A N 2.038 124.848 122.820 -0.016 0.000 1.849 110 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 110 A C 2.050 179.634 177.584 0.000 0.000 1.202 110 A CA 1.785 53.832 52.037 0.017 0.000 0.629 110 A CB -0.887 18.164 19.000 0.085 0.000 0.834 110 A HN 0.572 nan 8.150 nan 0.000 0.447 111 E N -0.887 119.323 120.200 0.016 0.000 2.171 111 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 111 E C 2.182 178.776 176.600 -0.011 0.000 0.997 111 E CA 1.134 57.541 56.400 0.011 0.000 0.810 111 E CB -0.141 29.575 29.700 0.027 0.000 0.738 111 E HN 0.497 nan 8.360 nan 0.000 0.467 112 Q N 0.131 119.917 119.800 -0.023 0.000 2.230 112 Q HA -0.033 4.307 4.340 -0.001 0.000 0.202 112 Q C 2.192 178.173 176.000 -0.032 0.000 0.963 112 Q CA 0.808 56.594 55.803 -0.028 0.000 0.866 112 Q CB 0.071 28.787 28.738 -0.037 0.000 0.931 112 Q HN 0.135 nan 8.270 nan 0.000 0.452 113 S N 0.721 116.395 115.700 -0.043 0.000 2.355 113 S HA -0.043 4.426 4.470 -0.001 0.000 0.222 113 S C 2.063 176.619 174.600 -0.074 0.000 1.031 113 S CA 0.671 58.829 58.200 -0.071 0.000 0.993 113 S CB -0.228 62.919 63.200 -0.088 0.000 0.859 113 S HN 0.314 nan 8.310 nan 0.000 0.453 114 L N 1.146 122.336 121.223 -0.055 0.000 2.013 114 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 114 L C 2.312 179.161 176.870 -0.036 0.000 1.073 114 L CA 1.390 56.202 54.840 -0.047 0.000 0.753 114 L CB -0.710 41.335 42.059 -0.023 0.000 0.890 114 L HN 0.310 nan 8.230 nan 0.000 0.432 115 I N -0.178 120.376 120.570 -0.026 0.000 2.113 115 I HA -0.294 3.876 4.170 -0.001 0.000 0.238 115 I C 2.372 178.476 176.117 -0.021 0.000 1.070 115 I CA 1.323 62.612 61.300 -0.019 0.000 1.332 115 I CB -0.440 37.552 38.000 -0.013 0.000 1.044 115 I HN 0.385 nan 8.210 nan 0.000 0.402 116 N N 0.970 119.654 118.700 -0.027 0.000 2.104 116 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 116 N C 1.821 177.313 175.510 -0.031 0.000 1.024 116 N CA 1.367 54.403 53.050 -0.024 0.000 0.853 116 N CB -0.343 38.129 38.487 -0.025 0.000 1.008 116 N HN 0.365 nan 8.380 nan 0.000 0.424 117 L N 0.694 121.882 121.223 -0.059 0.000 2.554 117 L HA 0.151 4.490 4.340 -0.001 0.000 0.226 117 L C 0.522 177.388 176.870 -0.007 0.000 1.137 117 L CA 0.001 54.815 54.840 -0.043 0.000 0.863 117 L CB -0.309 41.673 42.059 -0.127 0.000 0.985 117 L HN 0.060 nan 8.230 nan 0.000 0.451 118 A N 0.626 123.435 122.820 -0.019 0.000 2.578 118 A HA -0.154 4.165 4.320 -0.001 0.000 0.298 118 A C 0.264 177.839 177.584 -0.014 0.000 1.472 118 A CA 0.930 52.958 52.037 -0.014 0.000 0.734 118 A CB -2.067 16.924 19.000 -0.016 0.000 1.091 118 A HN 0.363 nan 8.150 nan 0.000 0.426 119 T N -0.067 114.473 114.554 -0.023 0.000 2.894 119 T HA 0.546 4.896 4.350 -0.001 0.000 0.309 119 T C 0.666 175.363 174.700 -0.005 0.000 1.208 119 T CA -0.065 62.018 62.100 -0.029 0.000 1.016 119 T CB 1.563 70.372 68.868 -0.099 0.000 1.192 119 T HN 0.601 nan 8.240 nan 0.000 0.491 120 D N 0.340 120.773 120.400 0.054 0.000 2.349 120 D HA -0.040 4.599 4.640 -0.001 0.000 0.215 120 D C 0.398 176.788 176.300 0.149 0.000 1.016 120 D CA 0.298 54.351 54.000 0.089 0.000 0.870 120 D CB 0.303 41.164 40.800 0.102 0.000 0.917 120 D HN 0.785 nan 8.370 nan 0.000 0.524 121 H N -1.481 117.567 119.070 -0.037 0.000 3.094 121 H HA 0.412 4.968 4.556 -0.001 0.000 0.346 121 H C -1.772 173.519 175.328 -0.061 0.000 1.238 121 H CA -0.952 55.063 56.048 -0.054 0.000 1.209 121 H CB 0.548 30.275 29.762 -0.058 0.000 1.911 121 H HN -0.143 nan 8.280 nan 0.000 0.540 122 L N 2.307 123.460 121.223 -0.115 0.000 2.307 122 L HA 0.215 4.555 4.340 -0.001 0.000 0.284 122 L C 0.939 177.748 176.870 -0.102 0.000 1.023 122 L CA -0.680 54.057 54.840 -0.172 0.000 0.810 122 L CB 1.518 43.486 42.059 -0.151 0.000 1.231 122 L HN 0.664 nan 8.230 nan 0.000 0.423 123 D N 1.828 122.185 120.400 -0.071 0.000 2.144 123 D HA -0.020 4.619 4.640 -0.001 0.000 0.200 123 D C 0.063 176.377 176.300 0.024 0.000 0.978 123 D CA 1.512 55.551 54.000 0.065 0.000 0.833 123 D CB 0.537 41.419 40.800 0.136 0.000 0.961 123 D HN 0.111 nan 8.370 nan 0.000 0.470 124 L N 0.299 121.493 121.223 -0.049 0.000 2.482 124 L HA 0.426 4.766 4.340 -0.001 0.000 0.263 124 L C -1.904 174.848 176.870 -0.197 0.000 0.957 124 L CA -0.575 54.193 54.840 -0.120 0.000 0.836 124 L CB 2.520 44.628 42.059 0.082 0.000 1.324 124 L HN -0.205 nan 8.230 nan 0.000 0.406 125 L N 5.438 126.472 121.223 -0.315 0.000 2.385 125 L HA 0.652 4.991 4.340 -0.001 0.000 0.273 125 L C -1.634 175.155 176.870 -0.135 0.000 0.990 125 L CA -0.622 54.093 54.840 -0.207 0.000 0.821 125 L CB 1.872 43.818 42.059 -0.190 0.000 1.279 125 L HN 0.677 nan 8.230 nan 0.000 0.412 126 L N 4.789 125.966 121.223 -0.075 0.000 2.354 126 L HA 0.515 4.854 4.340 -0.001 0.000 0.269 126 L C -0.389 176.497 176.870 0.027 0.000 1.005 126 L CA -0.985 53.825 54.840 -0.049 0.000 0.819 126 L CB 2.454 44.439 42.059 -0.124 0.000 1.311 126 L HN 0.422 nan 8.230 nan 0.000 0.423 127 I N 2.419 123.030 120.570 0.068 0.000 2.379 127 I HA 0.014 4.183 4.170 -0.001 0.000 0.290 127 I C 1.500 177.674 176.117 0.094 0.000 1.063 127 I CA 0.056 61.437 61.300 0.135 0.000 1.351 127 I CB 0.679 38.783 38.000 0.174 0.000 1.410 127 I HN 0.709 nan 8.210 nan 0.000 0.505 128 H N 7.456 126.555 119.070 0.049 0.000 2.319 128 H HA 0.018 4.573 4.556 -0.001 0.000 0.297 128 H C 0.635 176.010 175.328 0.077 0.000 1.097 128 H CA 1.660 57.715 56.048 0.012 0.000 1.285 128 H CB 0.508 30.257 29.762 -0.021 0.000 1.368 128 H HN 0.519 nan 8.280 nan 0.000 0.495 129 R N -1.058 119.594 120.500 0.253 0.000 2.734 129 R HA 0.263 4.603 4.340 -0.001 0.000 0.271 129 R C -2.702 173.625 176.300 0.045 0.000 1.021 129 R CA -1.773 54.405 56.100 0.130 0.000 0.893 129 R CB 2.559 32.741 30.300 -0.197 0.000 1.244 129 R HN 0.063 nan 8.270 nan 0.000 0.464 130 P HA 0.098 nan 4.420 nan 0.000 0.287 130 P C -1.329 175.672 177.300 -0.499 0.000 1.281 130 P CA -0.130 62.632 63.100 -0.563 0.000 0.781 130 P CB 0.948 32.203 31.700 -0.742 0.000 0.903 131 D N 4.443 124.632 120.400 -0.352 0.000 2.232 131 D HA 0.263 4.903 4.640 -0.001 0.000 0.242 131 D C -1.411 174.860 176.300 -0.049 0.000 1.093 131 D CA -2.351 51.553 54.000 -0.160 0.000 0.845 131 D CB 0.919 41.712 40.800 -0.012 0.000 1.124 131 D HN 0.084 nan 8.370 nan 0.000 0.467 132 P HA -0.034 nan 4.420 nan 0.000 0.219 132 P C 0.022 177.332 177.300 0.016 0.000 1.146 132 P CA 0.843 63.957 63.100 0.023 0.000 0.808 132 P CB 0.226 31.965 31.700 0.064 0.000 0.779 136 A N 3.370 126.161 122.820 -0.048 0.000 1.971 136 A HA -0.262 4.058 4.320 -0.001 0.000 0.222 136 A C 1.631 179.163 177.584 -0.086 0.000 1.182 136 A CA 2.029 54.031 52.037 -0.060 0.000 0.649 136 A CB -0.173 18.808 19.000 -0.031 0.000 0.818 136 A HN 0.651 nan 8.150 nan 0.000 0.458 137 D N -1.154 119.206 120.400 -0.067 0.000 2.097 137 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 137 D C 1.946 178.196 176.300 -0.084 0.000 0.984 137 D CA 1.517 55.477 54.000 -0.067 0.000 0.826 137 D CB -0.294 40.479 40.800 -0.046 0.000 0.973 137 D HN 0.773 nan 8.370 nan 0.000 0.460 138 E N 0.748 120.901 120.200 -0.078 0.000 2.051 138 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 138 E C 2.235 178.753 176.600 -0.136 0.000 0.991 138 E CA 0.813 57.165 56.400 -0.080 0.000 0.799 138 E CB 0.167 29.834 29.700 -0.055 0.000 0.748 138 E HN -0.046 nan 8.360 nan 0.000 0.449 139 V N 1.162 120.955 119.914 -0.201 0.000 2.295 139 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 139 V C 2.442 178.191 176.094 -0.575 0.000 1.049 139 V CA 1.859 63.916 62.300 -0.406 0.000 1.024 139 V CB -0.775 30.782 31.823 -0.442 0.000 0.648 139 V HN 0.475 nan 8.190 nan 0.000 0.447 140 A N -0.639 121.958 122.820 -0.371 0.000 2.024 140 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 140 A C 2.170 179.685 177.584 -0.116 0.000 1.164 140 A CA 1.941 53.837 52.037 -0.235 0.000 0.643 140 A CB -0.555 18.367 19.000 -0.130 0.000 0.806 140 A HN 0.624 nan 8.150 nan 0.000 0.451 141 D N -0.244 120.093 120.400 -0.105 0.000 2.194 141 D HA 0.027 4.666 4.640 -0.001 0.000 0.204 141 D C 2.053 178.364 176.300 0.019 0.000 0.964 141 D CA 1.068 55.051 54.000 -0.028 0.000 0.846 141 D CB 0.017 40.795 40.800 -0.036 0.000 0.962 141 D HN 0.349 nan 8.370 nan 0.000 0.490 142 A N 0.457 123.255 122.820 -0.037 0.000 1.872 142 A HA -0.113 4.207 4.320 -0.001 0.000 0.214 142 A C 1.965 179.675 177.584 0.209 0.000 1.187 142 A CA 0.729 52.800 52.037 0.057 0.000 0.614 142 A CB -0.881 18.111 19.000 -0.014 0.000 0.826 142 A HN 0.175 nan 8.150 nan 0.000 0.442 143 F N 0.476 120.335 119.950 -0.151 0.000 2.126 143 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 143 F C 2.203 177.885 175.800 -0.197 0.000 1.096 143 F CA 1.276 58.932 58.000 -0.574 0.000 1.255 143 F CB -0.836 37.524 39.000 -1.066 0.000 0.997 143 F HN 0.216 nan 8.300 nan 0.000 0.479 144 K N -1.099 119.444 120.400 0.238 0.000 2.147 144 K HA -0.219 4.100 4.320 -0.001 0.000 0.205 144 K C 1.973 178.749 176.600 0.294 0.000 1.049 144 K CA 1.426 57.895 56.287 0.303 0.000 0.936 144 K CB -0.290 32.318 32.500 0.180 0.000 0.722 144 K HN 0.272 nan 8.250 nan 0.000 0.446 145 H N 0.820 119.993 119.070 0.170 0.000 2.307 145 H HA 0.010 4.566 4.556 -0.001 0.000 0.303 145 H C 1.817 177.252 175.328 0.180 0.000 1.073 145 H CA 1.496 57.629 56.048 0.142 0.000 1.338 145 H CB -0.154 29.671 29.762 0.105 0.000 1.389 145 H HN -0.002 nan 8.280 nan 0.000 0.503 146 L N -0.506 120.866 121.223 0.247 0.000 2.079 146 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 146 L C 2.500 179.508 176.870 0.230 0.000 1.081 146 L CA 1.728 56.701 54.840 0.222 0.000 0.752 146 L CB -0.551 41.750 42.059 0.403 0.000 0.896 146 L HN 0.429 nan 8.230 nan 0.000 0.433 147 H N -0.168 119.065 119.070 0.272 0.000 2.363 147 H HA -0.147 4.409 4.556 -0.001 0.000 0.301 147 H C 2.283 177.651 175.328 0.066 0.000 1.074 147 H CA 1.484 57.645 56.048 0.189 0.000 1.354 147 H CB 0.049 30.000 29.762 0.315 0.000 1.397 147 H HN 0.198 nan 8.280 nan 0.000 0.516 148 Q N -0.088 119.722 119.800 0.015 0.000 2.248 148 Q HA -0.130 4.210 4.340 -0.001 0.000 0.208 148 Q C 1.426 177.335 176.000 -0.151 0.000 0.984 148 Q CA 1.734 57.483 55.803 -0.091 0.000 0.875 148 Q CB 0.014 28.738 28.738 -0.024 0.000 0.910 148 Q HN 0.629 nan 8.270 nan 0.000 0.433 149 S N -2.653 112.953 115.700 -0.157 0.000 2.557 149 S HA 0.285 4.755 4.470 -0.001 0.000 0.223 149 S C 1.188 175.714 174.600 -0.124 0.000 0.969 149 S CA 0.299 58.415 58.200 -0.140 0.000 0.927 149 S CB 0.936 64.043 63.200 -0.155 0.000 0.806 149 S HN 0.487 nan 8.310 nan 0.000 0.489 150 G N 2.051 110.756 108.800 -0.159 0.000 2.189 150 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.267 150 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.267 150 G C 0.836 175.689 174.900 -0.079 0.000 0.975 150 G CA 0.808 45.816 45.100 -0.153 0.000 0.644 150 G HN 0.547 nan 8.290 nan 0.000 0.537 151 K N -0.937 119.437 120.400 -0.044 0.000 2.097 151 K HA 0.223 4.542 4.320 -0.001 0.000 0.205 151 K C 0.829 177.425 176.600 -0.007 0.000 1.050 151 K CA 1.422 57.709 56.287 0.001 0.000 0.938 151 K CB 0.197 32.697 32.500 0.001 0.000 0.718 151 K HN 0.346 nan 8.250 nan 0.000 0.442 152 V N 1.378 121.259 119.914 -0.056 0.000 2.638 152 V HA 0.205 4.324 4.120 -0.001 0.000 0.306 152 V C 0.361 176.269 176.094 -0.310 0.000 1.052 152 V CA -0.846 61.312 62.300 -0.236 0.000 0.885 152 V CB 1.830 33.419 31.823 -0.390 0.000 0.999 152 V HN 0.237 nan 8.190 nan 0.000 0.424 153 R N 1.816 122.082 120.500 -0.390 0.000 2.307 153 R HA 0.384 4.724 4.340 -0.001 0.000 0.200 153 R C -0.001 175.729 176.300 -0.950 0.000 0.893 153 R CA -0.013 55.812 56.100 -0.458 0.000 1.042 153 R CB 0.541 30.644 30.300 -0.328 0.000 1.059 153 R HN 0.679 nan 8.270 nan 0.000 0.530 154 H N -0.167 118.480 119.070 -0.704 0.000 2.894 154 H HA 0.370 4.926 4.556 -0.000 0.000 0.367 154 H C -1.406 173.315 175.328 -1.012 0.000 1.144 154 H CA -0.960 54.673 56.048 -0.692 0.000 1.180 154 H CB 1.726 31.271 29.762 -0.361 0.000 1.758 154 H HN -0.123 nan 8.280 nan 0.000 0.541 155 F N 0.120 119.794 119.950 -0.461 0.000 2.522 155 F HA 0.647 5.174 4.527 -0.001 0.000 0.324 155 F C 0.889 176.476 175.800 -0.355 0.000 1.077 155 F CA -0.405 57.224 58.000 -0.620 0.000 0.944 155 F CB 2.400 40.686 39.000 -1.190 0.000 1.175 155 F HN 0.627 nan 8.300 nan 0.000 0.468 156 G N 0.118 108.845 108.800 -0.122 0.000 2.827 156 G HA2 0.717 4.676 3.960 -0.001 0.000 0.296 156 G HA3 0.717 4.676 3.960 -0.001 0.000 0.296 156 G C -1.667 173.150 174.900 -0.139 0.000 1.362 156 G CA -0.606 44.435 45.100 -0.098 0.000 0.809 156 G HN 0.881 nan 8.290 nan 0.000 0.522 157 V N -3.284 116.483 119.914 -0.244 0.000 3.160 157 V HA 0.946 5.065 4.120 -0.001 0.000 0.310 157 V C -0.562 175.372 176.094 -0.268 0.000 1.181 157 V CA -0.735 61.251 62.300 -0.523 0.000 1.047 157 V CB 1.446 32.474 31.823 -1.325 0.000 1.068 157 V HN 1.290 nan 8.190 nan 0.000 0.441 158 S N 1.457 117.025 115.700 -0.221 0.000 2.548 158 S HA 0.553 5.023 4.470 -0.001 0.000 0.276 158 S C -0.272 174.516 174.600 0.313 0.000 1.129 158 S CA -0.198 58.058 58.200 0.094 0.000 0.931 158 S CB 0.774 64.025 63.200 0.085 0.000 1.068 158 S HN 1.277 nan 8.310 nan 0.000 0.480 159 N N 1.925 120.853 118.700 0.381 0.000 2.738 159 N HA -0.159 4.581 4.740 -0.001 0.000 0.249 159 N C -1.071 174.749 175.510 0.516 0.000 1.047 159 N CA 0.972 54.275 53.050 0.420 0.000 0.707 159 N CB -1.538 37.188 38.487 0.399 0.000 0.937 159 N HN 0.615 nan 8.380 nan 0.000 0.545 160 F N 0.307 120.370 119.950 0.189 0.000 2.425 160 F HA 0.294 4.821 4.527 -0.001 0.000 0.331 160 F C 1.532 177.435 175.800 0.171 0.000 1.085 160 F CA -0.876 57.229 58.000 0.176 0.000 1.028 160 F CB 1.329 40.468 39.000 0.232 0.000 1.177 160 F HN -0.077 nan 8.300 nan 0.000 0.487 161 T N 0.198 114.885 114.554 0.221 0.000 2.899 161 T HA 0.245 4.595 4.350 -0.001 0.000 0.284 161 T C -2.066 172.745 174.700 0.185 0.000 1.004 161 T CA -1.930 60.264 62.100 0.157 0.000 1.043 161 T CB 1.615 70.531 68.868 0.080 0.000 1.013 161 T HN 0.249 nan 8.240 nan 0.000 0.518 162 P HA -0.200 nan 4.420 nan 0.000 0.218 162 P C 1.629 179.020 177.300 0.150 0.000 1.154 162 P CA 1.995 65.153 63.100 0.095 0.000 0.872 162 P CB -0.258 31.463 31.700 0.034 0.000 0.790 163 A N -0.699 122.185 122.820 0.107 0.000 1.898 163 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 163 A C 2.190 179.836 177.584 0.103 0.000 1.181 163 A CA 1.657 53.748 52.037 0.089 0.000 0.620 163 A CB -1.151 17.877 19.000 0.046 0.000 0.819 163 A HN 0.255 nan 8.150 nan 0.000 0.442 164 Q N -1.771 118.080 119.800 0.085 0.000 2.083 164 Q HA -0.076 4.264 4.340 -0.001 0.000 0.198 164 Q C 1.978 178.140 176.000 0.270 0.000 0.969 164 Q CA 1.392 57.199 55.803 0.006 0.000 0.838 164 Q CB -0.354 28.187 28.738 -0.329 0.000 0.900 164 Q HN 0.727 nan 8.270 nan 0.000 0.436 165 F N 1.587 121.716 119.950 0.297 0.000 2.126 165 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 165 F C 2.192 178.113 175.800 0.201 0.000 1.096 165 F CA 1.318 59.531 58.000 0.355 0.000 1.255 165 F CB -0.058 39.092 39.000 0.251 0.000 0.997 165 F HN 0.043 nan 8.300 nan 0.000 0.479 166 A N 0.147 123.244 122.820 0.461 0.000 1.930 166 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 166 A C 1.986 179.667 177.584 0.161 0.000 1.175 166 A CA 1.436 53.652 52.037 0.299 0.000 0.627 166 A CB -1.063 18.059 19.000 0.204 0.000 0.815 166 A HN 0.510 nan 8.150 nan 0.000 0.443 167 L N -0.487 120.813 121.223 0.129 0.000 1.976 167 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 167 L C 2.227 179.129 176.870 0.054 0.000 1.071 167 L CA 2.358 57.239 54.840 0.068 0.000 0.746 167 L CB -0.826 41.256 42.059 0.037 0.000 0.890 167 L HN 0.315 nan 8.230 nan 0.000 0.432 168 L N -0.297 120.972 121.223 0.076 0.000 2.046 168 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 168 L C 2.560 179.434 176.870 0.007 0.000 1.077 168 L CA 2.114 56.982 54.840 0.046 0.000 0.747 168 L CB -0.981 41.151 42.059 0.121 0.000 0.896 168 L HN 0.588 nan 8.230 nan 0.000 0.432 169 Q N -0.207 119.585 119.800 -0.013 0.000 2.234 169 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 169 Q C 2.195 178.209 176.000 0.023 0.000 0.980 169 Q CA 1.808 57.605 55.803 -0.010 0.000 0.869 169 Q CB -0.491 28.264 28.738 0.028 0.000 0.912 169 Q HN 0.742 nan 8.270 nan 0.000 0.436 170 S N -1.166 114.552 115.700 0.030 0.000 2.603 170 S HA 0.013 4.483 4.470 -0.001 0.000 0.229 170 S C 1.381 175.973 174.600 -0.014 0.000 0.972 170 S CA 0.202 58.412 58.200 0.017 0.000 0.935 170 S CB 0.024 63.239 63.200 0.024 0.000 0.769 170 S HN 0.293 nan 8.310 nan 0.000 0.536 171 R N 0.082 120.566 120.500 -0.027 0.000 2.307 171 R HA 0.435 4.774 4.340 -0.001 0.000 0.200 171 R C 0.061 176.301 176.300 -0.101 0.000 0.893 171 R CA 0.028 56.095 56.100 -0.056 0.000 1.042 171 R CB -0.070 30.197 30.300 -0.055 0.000 1.059 171 R HN 0.413 nan 8.270 nan 0.000 0.530 172 L N 3.465 124.630 121.223 -0.096 0.000 2.307 172 L HA 0.287 4.627 4.340 -0.001 0.000 0.282 172 L C -1.187 175.478 176.870 -0.341 0.000 1.051 172 L CA -1.629 53.076 54.840 -0.226 0.000 0.804 172 L CB 1.463 43.531 42.059 0.015 0.000 1.197 172 L HN -0.187 nan 8.230 nan 0.000 0.431 173 P HA -0.013 nan 4.420 nan 0.000 0.241 173 P C -0.401 176.692 177.300 -0.345 0.000 1.191 173 P CA 0.641 63.464 63.100 -0.461 0.000 0.771 173 P CB 0.084 31.504 31.700 -0.467 0.000 0.929 174 F N -1.489 118.460 119.950 -0.001 0.000 2.556 174 F HA 0.589 5.116 4.527 -0.001 0.000 0.327 174 F C 0.293 176.105 175.800 0.020 0.000 1.059 174 F CA -1.964 56.039 58.000 0.004 0.000 0.953 174 F CB -0.556 38.426 39.000 -0.029 0.000 1.227 174 F HN -0.481 nan 8.300 nan 0.000 0.478 175 T N 3.183 117.900 114.554 0.272 0.000 2.761 175 T HA 0.358 4.707 4.350 -0.001 0.000 0.296 175 T C 0.236 175.022 174.700 0.143 0.000 0.934 175 T CA -0.427 61.779 62.100 0.175 0.000 1.091 175 T CB 0.135 69.077 68.868 0.124 0.000 0.896 175 T HN 0.443 nan 8.240 nan 0.000 0.515 176 L N 2.843 124.122 121.223 0.094 0.000 2.628 176 L HA 0.066 4.405 4.340 -0.001 0.000 0.274 176 L C 1.605 178.513 176.870 0.063 0.000 1.209 176 L CA -0.382 54.458 54.840 0.000 0.000 0.930 176 L CB 0.181 42.044 42.059 -0.325 0.000 1.183 176 L HN 0.818 nan 8.230 nan 0.000 0.492 177 A N 2.686 125.502 122.820 -0.008 0.000 2.167 177 A HA 0.129 4.448 4.320 -0.001 0.000 0.214 177 A C 0.855 178.413 177.584 -0.045 0.000 1.151 177 A CA 1.092 53.085 52.037 -0.074 0.000 0.735 177 A CB 0.065 18.941 19.000 -0.207 0.000 0.802 177 A HN 0.758 nan 8.150 nan 0.000 0.467 178 T N -1.945 112.641 114.554 0.054 0.000 2.726 178 T HA 0.327 4.676 4.350 -0.001 0.000 0.314 178 T C -2.457 172.350 174.700 0.177 0.000 1.836 178 T CA -0.593 61.565 62.100 0.097 0.000 0.999 178 T CB 0.884 69.773 68.868 0.035 0.000 1.800 178 T HN 0.114 nan 8.240 nan 0.000 0.507 179 N N 2.305 121.115 118.700 0.183 0.000 2.648 179 N HA 0.249 4.989 4.740 -0.001 0.000 0.261 179 N C -0.898 174.714 175.510 0.170 0.000 1.138 179 N CA -0.377 52.794 53.050 0.201 0.000 0.804 179 N CB 1.449 40.103 38.487 0.278 0.000 1.237 179 N HN 0.692 nan 8.380 nan 0.000 0.532 180 Q N 2.823 122.722 119.800 0.166 0.000 2.263 180 Q HA 0.318 4.658 4.340 -0.001 0.000 0.270 180 Q C -0.392 175.826 176.000 0.362 0.000 1.104 180 Q CA -0.152 55.797 55.803 0.243 0.000 0.909 180 Q CB 0.365 29.231 28.738 0.214 0.000 1.214 180 Q HN 0.422 nan 8.270 nan 0.000 0.400 181 V N 0.570 120.676 119.914 0.319 0.000 3.158 181 V HA 0.556 4.675 4.120 -0.001 0.000 0.311 181 V C -0.805 175.180 176.094 -0.182 0.000 1.181 181 V CA -1.182 61.269 62.300 0.250 0.000 1.054 181 V CB 1.875 33.794 31.823 0.161 0.000 1.085 181 V HN 0.809 nan 8.190 nan 0.000 0.446 182 E N 0.868 120.780 120.200 -0.480 0.000 2.167 182 E HA 0.621 4.971 4.350 -0.001 0.000 0.284 182 E C -1.355 175.061 176.600 -0.307 0.000 1.016 182 E CA -0.486 55.280 56.400 -1.057 0.000 0.817 182 E CB 0.977 29.813 29.700 -1.440 0.000 1.080 182 E HN 0.677 nan 8.360 nan 0.000 0.397 183 I N 3.899 124.331 120.570 -0.230 0.000 2.512 183 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 183 I C -0.683 175.494 176.117 0.099 0.000 1.069 183 I CA -0.461 60.855 61.300 0.026 0.000 1.056 183 I CB 1.855 39.900 38.000 0.075 0.000 1.229 183 I HN 0.546 nan 8.210 nan 0.000 0.429 184 S N 4.401 120.188 115.700 0.145 0.000 2.645 184 S HA 0.418 4.888 4.470 -0.001 0.000 0.268 184 S C -2.762 171.539 174.600 -0.499 0.000 1.110 184 S CA -0.953 57.194 58.200 -0.089 0.000 0.823 184 S CB 1.740 64.826 63.200 -0.191 0.000 1.091 184 S HN 0.238 nan 8.310 nan 0.000 0.466 185 P HA -0.060 nan 4.420 nan 0.000 0.216 185 P C 1.447 178.345 177.300 -0.671 0.000 1.150 185 P CA 1.122 63.560 63.100 -1.104 0.000 0.843 185 P CB -0.017 30.982 31.700 -1.169 0.000 0.787 186 V N -2.327 117.193 119.914 -0.657 0.000 2.809 186 V HA -0.132 3.987 4.120 -0.001 0.000 0.256 186 V C 0.897 176.844 176.094 -0.245 0.000 1.080 186 V CA 1.373 63.240 62.300 -0.722 0.000 1.102 186 V CB -1.186 30.215 31.823 -0.703 0.000 0.705 186 V HN 0.207 nan 8.190 nan 0.000 0.475 187 H N -0.106 118.810 119.070 -0.256 0.000 2.917 187 H HA 0.410 4.965 4.556 -0.000 0.000 0.279 187 H C 0.387 175.685 175.328 -0.050 0.000 1.211 187 H CA -0.270 55.709 56.048 -0.116 0.000 1.534 187 H CB 0.633 30.309 29.762 -0.143 0.000 1.581 187 H HN 0.240 nan 8.280 nan 0.000 0.510 188 Q N 4.370 124.080 119.800 -0.150 0.000 2.179 188 Q HA 0.134 4.473 4.340 -0.001 0.000 0.213 188 Q C -1.489 174.471 176.000 -0.066 0.000 0.833 188 Q CA -1.196 54.594 55.803 -0.021 0.000 0.990 188 Q CB 0.777 29.557 28.738 0.070 0.000 1.132 188 Q HN 0.546 nan 8.270 nan 0.000 0.493 189 P HA -0.178 nan 4.420 nan 0.000 0.215 189 P C 1.101 178.376 177.300 -0.041 0.000 1.153 189 P CA 0.943 63.967 63.100 -0.127 0.000 0.853 189 P CB 0.241 31.814 31.700 -0.212 0.000 0.788 190 L N -1.549 119.651 121.223 -0.039 0.000 2.447 190 L HA -0.120 4.220 4.340 -0.001 0.000 0.225 190 L C 2.381 179.270 176.870 0.031 0.000 1.148 190 L CA 1.223 56.077 54.840 0.022 0.000 0.808 190 L CB -1.737 40.350 42.059 0.047 0.000 0.928 190 L HN -0.058 nan 8.230 nan 0.000 0.448 191 L N -1.883 119.369 121.223 0.047 0.000 2.313 191 L HA -0.038 4.302 4.340 -0.001 0.000 0.214 191 L C 1.838 178.745 176.870 0.062 0.000 1.119 191 L CA 1.328 56.209 54.840 0.068 0.000 0.809 191 L CB -0.199 41.944 42.059 0.139 0.000 0.933 191 L HN 0.195 nan 8.230 nan 0.000 0.449 192 L N -1.207 120.050 121.223 0.057 0.000 2.878 192 L HA 0.152 4.491 4.340 -0.001 0.000 0.253 192 L C 0.886 177.780 176.870 0.040 0.000 1.135 192 L CA 0.038 54.911 54.840 0.055 0.000 0.943 192 L CB 0.176 42.280 42.059 0.075 0.000 1.307 192 L HN 0.181 nan 8.230 nan 0.000 0.545 193 D N -0.089 120.331 120.400 0.033 0.000 2.319 193 D HA 0.122 4.762 4.640 -0.001 0.000 0.230 193 D C 1.421 177.735 176.300 0.025 0.000 1.094 193 D CA 0.738 54.757 54.000 0.031 0.000 0.856 193 D CB 0.548 41.369 40.800 0.035 0.000 0.915 193 D HN 0.226 nan 8.370 nan 0.000 0.517 194 G N -0.511 108.298 108.800 0.015 0.000 2.258 194 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.233 194 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.233 194 G C 1.364 176.256 174.900 -0.014 0.000 1.006 194 G CA 0.448 45.549 45.100 0.001 0.000 0.620 194 G HN 0.345 nan 8.290 nan 0.000 0.511 195 T N 1.365 115.920 114.554 0.001 0.000 2.665 195 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 195 T C 2.383 177.056 174.700 -0.045 0.000 1.035 195 T CA 1.641 63.737 62.100 -0.007 0.000 1.151 195 T CB -0.215 68.676 68.868 0.038 0.000 0.862 195 T HN 0.381 nan 8.240 nan 0.000 0.438 196 L N 0.538 121.741 121.223 -0.033 0.000 2.313 196 L HA 0.004 4.344 4.340 -0.001 0.000 0.214 196 L C 2.195 179.021 176.870 -0.072 0.000 1.119 196 L CA 0.692 55.500 54.840 -0.053 0.000 0.809 196 L CB -0.405 41.627 42.059 -0.044 0.000 0.933 196 L HN 0.150 nan 8.230 nan 0.000 0.449 197 D N -0.253 120.109 120.400 -0.062 0.000 2.162 197 D HA -0.191 4.449 4.640 -0.001 0.000 0.203 197 D C 2.061 178.312 176.300 -0.082 0.000 0.967 197 D CA 0.811 54.773 54.000 -0.064 0.000 0.840 197 D CB 0.027 40.801 40.800 -0.043 0.000 0.972 197 D HN 0.348 nan 8.370 nan 0.000 0.482 198 Q N 0.442 120.179 119.800 -0.105 0.000 2.079 198 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 198 Q C 2.329 178.207 176.000 -0.204 0.000 0.974 198 Q CA 0.742 56.452 55.803 -0.154 0.000 0.840 198 Q CB 0.002 28.615 28.738 -0.208 0.000 0.898 198 Q HN 0.259 nan 8.270 nan 0.000 0.430 199 L N 0.381 121.479 121.223 -0.209 0.000 1.994 199 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 199 L C 2.784 179.582 176.870 -0.120 0.000 1.071 199 L CA 1.716 56.441 54.840 -0.191 0.000 0.745 199 L CB -0.735 41.239 42.059 -0.143 0.000 0.892 199 L HN 0.428 nan 8.230 nan 0.000 0.431 200 Q N 0.057 119.797 119.800 -0.100 0.000 2.124 200 Q HA -0.293 4.046 4.340 -0.001 0.000 0.202 200 Q C 2.242 178.201 176.000 -0.069 0.000 0.977 200 Q CA 1.860 57.614 55.803 -0.081 0.000 0.850 200 Q CB -0.021 28.669 28.738 -0.081 0.000 0.901 200 Q HN 0.477 nan 8.270 nan 0.000 0.429 201 Q N -0.039 119.718 119.800 -0.071 0.000 2.084 201 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 201 Q C 1.802 177.776 176.000 -0.043 0.000 0.978 201 Q CA 1.202 56.973 55.803 -0.053 0.000 0.844 201 Q CB 0.039 28.746 28.738 -0.051 0.000 0.898 201 Q HN 0.460 nan 8.270 nan 0.000 0.426 202 L N -0.089 121.101 121.223 -0.055 0.000 2.558 202 L HA 0.121 4.461 4.340 -0.001 0.000 0.225 202 L C 0.145 177.004 176.870 -0.017 0.000 1.128 202 L CA -0.040 54.785 54.840 -0.024 0.000 0.868 202 L CB 0.204 42.251 42.059 -0.020 0.000 1.006 202 L HN 0.200 nan 8.230 nan 0.000 0.454 203 R N -0.887 119.590 120.500 -0.038 0.000 3.656 203 R HA -0.110 4.229 4.340 -0.001 0.000 0.297 203 R C -0.707 175.572 176.300 -0.036 0.000 1.166 203 R CA 0.217 56.294 56.100 -0.038 0.000 0.799 203 R CB -2.849 27.434 30.300 -0.028 0.000 1.285 203 R HN 0.130 nan 8.270 nan 0.000 0.477 204 V N 1.916 121.808 119.914 -0.036 0.000 2.370 204 V HA 0.338 4.458 4.120 -0.001 0.000 0.279 204 V C 0.741 176.812 176.094 -0.038 0.000 1.029 204 V CA -0.706 61.583 62.300 -0.018 0.000 0.870 204 V CB 1.863 33.714 31.823 0.048 0.000 0.984 204 V HN 0.052 nan 8.190 nan 0.000 0.451 205 R N 6.849 127.321 120.500 -0.047 0.000 2.254 205 R HA 0.457 4.797 4.340 -0.001 0.000 0.318 205 R C -2.325 173.967 176.300 -0.013 0.000 1.031 205 R CA -1.865 54.209 56.100 -0.043 0.000 0.905 205 R CB 0.689 30.955 30.300 -0.056 0.000 1.050 205 R HN 0.465 nan 8.270 nan 0.000 0.456 209 W N 1.658 123.033 121.300 0.126 0.000 2.606 209 W HA 0.757 5.417 4.660 -0.000 0.000 0.332 209 W C -0.456 176.125 176.519 0.102 0.000 1.052 209 W CA -0.635 56.791 57.345 0.135 0.000 1.223 209 W CB 1.502 31.091 29.460 0.216 0.000 1.383 209 W HN 1.231 nan 8.180 nan 0.000 0.524 210 S N 1.947 117.771 115.700 0.207 0.000 2.774 210 S HA 0.210 4.680 4.470 -0.001 0.000 0.297 210 S C -0.657 174.008 174.600 0.108 0.000 1.143 210 S CA -0.609 57.611 58.200 0.032 0.000 1.090 210 S CB 0.646 63.849 63.200 0.003 0.000 1.019 210 S HN 0.687 nan 8.310 nan 0.000 0.482 211 C N 5.776 125.146 119.300 0.116 0.000 2.887 211 C HA 0.130 4.590 4.460 -0.001 0.000 0.392 211 C C 1.464 176.444 174.990 -0.017 0.000 1.191 211 C CA -0.094 58.948 59.018 0.039 0.000 1.252 211 C CB -2.781 24.974 27.740 0.024 0.000 1.926 211 C HN 0.936 nan 8.230 nan 0.000 0.589 212 L N 4.367 125.588 121.223 -0.004 0.000 2.117 212 L HA 0.265 4.604 4.340 -0.001 0.000 0.200 212 L C 2.619 179.487 176.870 -0.004 0.000 1.110 212 L CA 2.246 57.084 54.840 -0.004 0.000 0.774 212 L CB -1.359 40.712 42.059 0.020 0.000 0.934 212 L HN 0.634 nan 8.230 nan 0.000 0.456 213 G N -1.149 107.647 108.800 -0.006 0.000 2.687 213 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.209 213 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.209 213 G C 1.361 176.250 174.900 -0.019 0.000 1.146 213 G CA 0.664 45.762 45.100 -0.004 0.000 0.787 213 G HN 0.554 nan 8.290 nan 0.000 0.532 214 G N -0.165 108.614 108.800 -0.036 0.000 2.511 214 G HA2 0.320 4.280 3.960 -0.001 0.000 0.217 214 G HA3 0.320 4.280 3.960 -0.001 0.000 0.217 214 G C 1.248 176.150 174.900 0.004 0.000 1.133 214 G CA 0.479 45.553 45.100 -0.044 0.000 0.792 214 G HN 1.393 nan 8.290 nan 0.000 0.539 215 G N -0.043 108.781 108.800 0.041 0.000 2.203 215 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.231 215 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.231 215 G C 0.537 175.503 174.900 0.110 0.000 1.058 215 G CA -0.144 45.019 45.100 0.105 0.000 0.781 215 G HN 0.456 nan 8.290 nan 0.000 0.496 216 R N -0.144 120.393 120.500 0.062 0.000 4.779 216 R HA 0.454 4.794 4.340 -0.001 0.000 0.217 216 R C 0.378 176.694 176.300 0.027 0.000 1.934 216 R CA 0.497 56.628 56.100 0.050 0.000 1.623 216 R CB -0.355 29.956 30.300 0.019 0.000 1.364 216 R HN 0.537 nan 8.270 nan 0.000 0.799 217 L N -1.089 120.151 121.223 0.028 0.000 2.869 217 L HA 0.213 4.553 4.340 -0.001 0.000 0.265 217 L C -0.053 176.776 176.870 -0.068 0.000 1.011 217 L CA -0.871 53.840 54.840 -0.214 0.000 0.913 217 L CB 1.067 42.776 42.059 -0.582 0.000 1.490 217 L HN 0.205 nan 8.230 nan 0.000 0.410 218 F N -0.882 119.081 119.950 0.022 0.000 2.778 218 F HA -0.295 4.232 4.527 -0.000 0.000 0.399 218 F C 0.853 176.662 175.800 0.014 0.000 0.604 218 F CA 0.827 58.834 58.000 0.011 0.000 1.106 218 F CB -1.033 37.968 39.000 0.001 0.000 1.643 218 F HN 0.610 nan 8.300 nan 0.000 0.290 219 N N 0.274 119.059 118.700 0.142 0.000 2.622 219 N HA 0.243 4.983 4.740 -0.001 0.000 0.293 219 N C -0.994 174.555 175.510 0.065 0.000 1.788 219 N CA 0.430 53.538 53.050 0.098 0.000 0.860 219 N CB 1.042 39.590 38.487 0.102 0.000 1.388 219 N HN 0.393 nan 8.380 nan 0.000 0.496 220 D N -0.031 120.398 120.400 0.047 0.000 3.474 220 D HA 0.012 4.652 4.640 -0.001 0.000 0.206 220 D C -0.237 176.077 176.300 0.022 0.000 1.415 220 D CA -0.213 53.814 54.000 0.045 0.000 1.335 220 D CB -0.187 40.666 40.800 0.089 0.000 1.215 220 D HN -0.200 nan 8.370 nan 0.000 0.753 221 D N 0.087 120.488 120.400 0.001 0.000 2.417 221 D HA -0.174 4.466 4.640 -0.001 0.000 0.225 221 D C 1.254 177.514 176.300 -0.067 0.000 0.983 221 D CA 0.600 54.581 54.000 -0.032 0.000 0.949 221 D CB -0.084 40.704 40.800 -0.020 0.000 0.879 221 D HN 0.545 nan 8.370 nan 0.000 0.520 222 Y N -0.421 119.738 120.300 -0.234 0.000 2.333 222 Y HA -0.114 4.435 4.550 -0.000 0.000 0.290 222 Y C 0.861 176.430 175.900 -0.552 0.000 1.144 222 Y CA 1.210 59.052 58.100 -0.430 0.000 1.228 222 Y CB -0.233 37.854 38.460 -0.622 0.000 0.985 222 Y HN -0.054 nan 8.280 nan 0.000 0.542 223 F N -0.247 119.603 119.950 -0.167 0.000 2.923 223 F HA 0.210 4.737 4.527 -0.001 0.000 0.314 223 F C 1.817 177.463 175.800 -0.258 0.000 1.196 223 F CA -0.277 57.563 58.000 -0.268 0.000 1.320 223 F CB 0.024 38.907 39.000 -0.196 0.000 0.953 223 F HN 0.011 nan 8.300 nan 0.000 0.505 224 Q N 1.281 121.014 119.800 -0.112 0.000 2.083 224 Q HA -0.087 4.252 4.340 -0.001 0.000 0.198 224 Q C -0.813 175.112 176.000 -0.124 0.000 0.969 224 Q CA 1.345 57.070 55.803 -0.130 0.000 0.838 224 Q CB -0.596 28.079 28.738 -0.105 0.000 0.900 224 Q HN 0.243 nan 8.270 nan 0.000 0.436 225 P HA -0.164 nan 4.420 nan 0.000 0.218 225 P C 1.112 178.338 177.300 -0.123 0.000 1.148 225 P CA 0.937 63.965 63.100 -0.119 0.000 0.822 225 P CB -0.018 31.597 31.700 -0.141 0.000 0.784 226 L N -1.021 120.128 121.223 -0.123 0.000 2.209 226 L HA 0.058 4.397 4.340 -0.001 0.000 0.207 226 L C 2.340 179.097 176.870 -0.189 0.000 1.094 226 L CA 1.521 56.257 54.840 -0.175 0.000 0.790 226 L CB -0.725 41.209 42.059 -0.210 0.000 0.932 226 L HN -0.247 nan 8.230 nan 0.000 0.447 227 R N -0.182 120.209 120.500 -0.183 0.000 2.070 227 R HA -0.154 4.186 4.340 -0.001 0.000 0.233 227 R C 1.710 177.931 176.300 -0.132 0.000 1.137 227 R CA 1.931 57.904 56.100 -0.212 0.000 0.945 227 R CB -0.349 29.770 30.300 -0.301 0.000 0.845 227 R HN 0.409 nan 8.270 nan 0.000 0.430 228 D N 0.319 120.654 120.400 -0.107 0.000 2.178 228 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 228 D C 1.805 178.066 176.300 -0.065 0.000 0.980 228 D CA 0.918 54.877 54.000 -0.068 0.000 0.842 228 D CB -0.080 40.684 40.800 -0.060 0.000 0.948 228 D HN 0.234 nan 8.370 nan 0.000 0.472 229 E N 0.159 120.305 120.200 -0.090 0.000 2.112 229 E HA 0.024 4.374 4.350 -0.001 0.000 0.190 229 E C 2.330 178.878 176.600 -0.087 0.000 0.979 229 E CA 0.057 56.406 56.400 -0.085 0.000 0.814 229 E CB -0.022 29.613 29.700 -0.107 0.000 0.762 229 E HN 0.316 nan 8.360 nan 0.000 0.460 230 L N 0.284 121.437 121.223 -0.118 0.000 2.275 230 L HA -0.108 4.232 4.340 -0.001 0.000 0.215 230 L C 2.361 179.198 176.870 -0.054 0.000 1.119 230 L CA 0.774 55.549 54.840 -0.109 0.000 0.790 230 L CB -0.286 41.683 42.059 -0.149 0.000 0.919 230 L HN 0.049 nan 8.230 nan 0.000 0.443 231 A N -0.626 122.169 122.820 -0.043 0.000 1.874 231 A HA -0.093 4.227 4.320 -0.001 0.000 0.214 231 A C 2.296 179.877 177.584 -0.006 0.000 1.189 231 A CA 1.205 53.234 52.037 -0.012 0.000 0.615 231 A CB -0.585 18.413 19.000 -0.002 0.000 0.830 231 A HN 0.131 nan 8.150 nan 0.000 0.443 232 V N -0.265 119.642 119.914 -0.012 0.000 2.307 232 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 232 V C 2.594 178.690 176.094 0.003 0.000 1.045 232 V CA 1.886 64.184 62.300 -0.003 0.000 1.024 232 V CB -0.497 31.323 31.823 -0.006 0.000 0.651 232 V HN 0.349 nan 8.190 nan 0.000 0.449 233 V N 0.436 120.350 119.914 -0.000 0.000 2.392 233 V HA -0.292 3.828 4.120 -0.001 0.000 0.249 233 V C 2.678 178.784 176.094 0.019 0.000 1.059 233 V CA 1.967 64.275 62.300 0.014 0.000 1.051 233 V CB -1.174 30.657 31.823 0.012 0.000 0.658 233 V HN 0.573 nan 8.190 nan 0.000 0.455 234 A N -0.449 122.378 122.820 0.010 0.000 1.908 234 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 234 A C 2.226 179.820 177.584 0.017 0.000 1.181 234 A CA 1.751 53.797 52.037 0.015 0.000 0.627 234 A CB -0.412 18.594 19.000 0.010 0.000 0.818 234 A HN 0.501 nan 8.150 nan 0.000 0.445 235 E N 0.063 120.271 120.200 0.014 0.000 2.072 235 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 235 E C 1.934 178.544 176.600 0.016 0.000 0.985 235 E CA 1.201 57.609 56.400 0.013 0.000 0.801 235 E CB -0.433 29.273 29.700 0.011 0.000 0.750 235 E HN 0.766 nan 8.360 nan 0.000 0.452 236 E N 0.346 120.557 120.200 0.019 0.000 2.118 236 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 236 E C 1.908 178.524 176.600 0.027 0.000 0.992 236 E CA 0.728 57.142 56.400 0.024 0.000 0.804 236 E CB -0.038 29.680 29.700 0.029 0.000 0.741 236 E HN 0.220 nan 8.360 nan 0.000 0.458 237 L N 0.687 121.929 121.223 0.030 0.000 2.592 237 L HA 0.065 4.405 4.340 -0.001 0.000 0.227 237 L C 0.727 177.612 176.870 0.026 0.000 1.127 237 L CA -0.231 54.629 54.840 0.033 0.000 0.884 237 L CB -0.265 41.820 42.059 0.043 0.000 1.065 237 L HN 0.183 nan 8.230 nan 0.000 0.457 238 N N 1.585 120.298 118.700 0.021 0.000 2.714 238 N HA -0.183 4.557 4.740 -0.001 0.000 0.252 238 N C 0.043 175.562 175.510 0.015 0.000 1.014 238 N CA 0.650 53.709 53.050 0.016 0.000 0.735 238 N CB -0.267 38.228 38.487 0.013 0.000 0.924 238 N HN 0.411 nan 8.380 nan 0.000 0.540 239 A N -0.503 122.328 122.820 0.018 0.000 2.287 239 A HA 0.622 4.942 4.320 -0.001 0.000 0.273 239 A C 1.594 179.184 177.584 0.011 0.000 1.091 239 A CA 0.306 52.353 52.037 0.017 0.000 0.817 239 A CB 0.225 19.240 19.000 0.026 0.000 1.069 239 A HN 0.363 nan 8.150 nan 0.000 0.492 240 G N -0.397 108.407 108.800 0.006 0.000 2.408 240 G HA2 0.248 4.208 3.960 -0.001 0.000 0.217 240 G HA3 0.248 4.208 3.960 -0.001 0.000 0.217 240 G C 0.616 175.517 174.900 0.002 0.000 1.150 240 G CA 1.486 46.586 45.100 -0.000 0.000 0.776 240 G HN 1.772 nan 8.290 nan 0.000 0.542 241 S N -1.672 114.033 115.700 0.008 0.000 2.587 241 S HA 0.312 4.781 4.470 -0.001 0.000 0.269 241 S C 0.860 175.470 174.600 0.017 0.000 1.154 241 S CA -0.158 58.049 58.200 0.011 0.000 0.824 241 S CB 0.869 64.073 63.200 0.007 0.000 1.118 241 S HN 0.545 nan 8.310 nan 0.000 0.462 242 I N -1.123 119.459 120.570 0.021 0.000 2.454 242 I HA -0.023 4.147 4.170 -0.001 0.000 0.254 242 I C 1.939 178.060 176.117 0.006 0.000 1.156 242 I CA 1.819 63.126 61.300 0.012 0.000 1.433 242 I CB -0.288 37.723 38.000 0.018 0.000 1.082 242 I HN 0.927 nan 8.210 nan 0.000 0.432 243 E N 1.044 121.255 120.200 0.018 0.000 2.150 243 E HA -0.295 4.055 4.350 -0.001 0.000 0.193 243 E C 2.309 178.932 176.600 0.037 0.000 0.985 243 E CA 1.079 57.492 56.400 0.021 0.000 0.814 243 E CB -0.092 29.622 29.700 0.023 0.000 0.752 243 E HN 0.704 nan 8.360 nan 0.000 0.466 244 Q N -0.045 119.776 119.800 0.036 0.000 2.167 244 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 244 Q C 2.100 178.144 176.000 0.074 0.000 0.970 244 Q CA 1.216 57.050 55.803 0.051 0.000 0.855 244 Q CB 0.301 29.058 28.738 0.030 0.000 0.911 244 Q HN 0.219 nan 8.270 nan 0.000 0.438 245 V N -0.172 119.774 119.914 0.054 0.000 2.515 245 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 245 V C 2.183 178.333 176.094 0.093 0.000 1.058 245 V CA 1.163 63.503 62.300 0.066 0.000 1.064 245 V CB -0.245 31.594 31.823 0.027 0.000 0.675 245 V HN 0.219 nan 8.190 nan 0.000 0.461 246 V N 0.403 120.346 119.914 0.049 0.000 2.307 246 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 246 V C 2.365 178.560 176.094 0.168 0.000 1.045 246 V CA 1.970 64.297 62.300 0.044 0.000 1.024 246 V CB -0.772 31.028 31.823 -0.039 0.000 0.651 246 V HN 0.554 nan 8.190 nan 0.000 0.449 247 N N 0.443 119.239 118.700 0.160 0.000 2.149 247 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 247 N C 1.802 177.447 175.510 0.224 0.000 1.019 247 N CA 1.688 54.867 53.050 0.214 0.000 0.857 247 N CB -0.217 38.435 38.487 0.275 0.000 0.997 247 N HN 0.510 nan 8.380 nan 0.000 0.426 248 A N -0.605 122.345 122.820 0.216 0.000 2.016 248 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 248 A C 2.062 179.781 177.584 0.226 0.000 1.162 248 A CA 0.505 52.659 52.037 0.195 0.000 0.662 248 A CB -0.824 18.275 19.000 0.164 0.000 0.812 248 A HN 0.510 nan 8.150 nan 0.000 0.450 249 W N 0.369 121.715 121.300 0.077 0.000 2.388 249 W HA -0.136 4.523 4.660 -0.001 0.000 0.294 249 W C 1.803 178.435 176.519 0.188 0.000 1.212 249 W CA 2.033 59.447 57.345 0.115 0.000 1.271 249 W CB -0.065 29.357 29.460 -0.063 0.000 1.126 249 W HN 0.091 nan 8.180 nan 0.000 0.535 250 V N 1.015 121.116 119.914 0.312 0.000 2.323 250 V HA -0.293 3.826 4.120 -0.001 0.000 0.244 250 V C 2.306 178.383 176.094 -0.027 0.000 1.041 250 V CA 1.822 64.197 62.300 0.125 0.000 1.025 250 V CB -1.034 30.892 31.823 0.172 0.000 0.656 250 V HN 0.191 nan 8.190 nan 0.000 0.451 251 L N -0.049 121.173 121.223 -0.003 0.000 2.187 251 L HA -0.206 4.134 4.340 -0.001 0.000 0.213 251 L C 2.656 179.469 176.870 -0.096 0.000 1.100 251 L CA 1.449 56.252 54.840 -0.061 0.000 0.765 251 L CB -0.483 41.571 42.059 -0.009 0.000 0.904 251 L HN 0.289 nan 8.230 nan 0.000 0.437 252 R N 0.551 120.981 120.500 -0.116 0.000 2.189 252 R HA 0.008 4.348 4.340 -0.001 0.000 0.218 252 R C 0.679 176.765 176.300 -0.358 0.000 1.074 252 R CA 0.387 56.353 56.100 -0.224 0.000 0.991 252 R CB -0.410 29.741 30.300 -0.248 0.000 0.883 252 R HN 0.166 nan 8.270 nan 0.000 0.457 253 L N 3.183 124.198 121.223 -0.348 0.000 2.578 253 L HA 0.005 4.345 4.340 -0.001 0.000 0.279 253 L C -1.155 175.554 176.870 -0.268 0.000 1.227 253 L CA -0.801 53.824 54.840 -0.360 0.000 0.900 253 L CB 0.341 42.249 42.059 -0.253 0.000 1.144 253 L HN 0.170 nan 8.230 nan 0.000 0.496 254 P HA -0.154 nan 4.420 nan 0.000 0.221 254 P C 1.195 178.408 177.300 -0.145 0.000 1.145 254 P CA 1.142 64.123 63.100 -0.197 0.000 0.795 254 P CB 0.143 31.727 31.700 -0.194 0.000 0.775 255 S N -1.591 114.026 115.700 -0.139 0.000 2.561 255 S HA -0.054 4.415 4.470 -0.001 0.000 0.225 255 S C 0.804 175.347 174.600 -0.095 0.000 0.977 255 S CA 0.068 58.205 58.200 -0.105 0.000 0.926 255 S CB -0.886 62.258 63.200 -0.093 0.000 0.769 255 S HN 0.050 nan 8.310 nan 0.000 0.533 256 Q N 0.961 120.696 119.800 -0.109 0.000 2.459 256 Q HA -0.089 4.250 4.340 -0.001 0.000 0.322 256 Q C -2.489 173.459 176.000 -0.087 0.000 1.427 256 Q CA 0.755 56.499 55.803 -0.098 0.000 0.861 256 Q CB -2.180 26.509 28.738 -0.081 0.000 1.137 256 Q HN 0.526 nan 8.270 nan 0.000 0.394 257 P HA 0.126 nan 4.420 nan 0.000 0.272 257 P C 0.139 177.382 177.300 -0.096 0.000 1.230 257 P CA -0.205 62.856 63.100 -0.065 0.000 0.788 257 P CB 0.721 32.392 31.700 -0.048 0.000 0.949 258 L N 3.266 124.452 121.223 -0.062 0.000 2.264 258 L HA 0.339 4.679 4.340 -0.001 0.000 0.287 258 L C -1.911 174.896 176.870 -0.104 0.000 1.039 258 L CA -2.337 52.440 54.840 -0.106 0.000 0.829 258 L CB 1.044 43.110 42.059 0.012 0.000 1.211 258 L HN 0.172 nan 8.230 nan 0.000 0.427 259 P HA 0.141 nan 4.420 nan 0.000 0.271 259 P C -0.405 176.908 177.300 0.022 0.000 1.220 259 P CA 0.104 63.135 63.100 -0.116 0.000 0.768 259 P CB 1.207 32.778 31.700 -0.215 0.000 0.848 260 I N 4.309 124.959 120.570 0.134 0.000 2.353 260 I HA 0.298 4.468 4.170 -0.001 0.000 0.293 260 I C 0.758 176.986 176.117 0.186 0.000 0.992 260 I CA -0.824 60.579 61.300 0.172 0.000 1.268 260 I CB 0.806 38.948 38.000 0.236 0.000 1.387 260 I HN 0.140 nan 8.210 nan 0.000 0.478 261 I N 5.119 125.781 120.570 0.153 0.000 2.359 261 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 261 I C 0.648 176.825 176.117 0.099 0.000 0.987 261 I CA -0.321 61.056 61.300 0.128 0.000 1.225 261 I CB 1.475 39.535 38.000 0.099 0.000 1.366 261 I HN 0.656 nan 8.210 nan 0.000 0.466 262 G N 4.219 113.085 108.800 0.111 0.000 3.205 262 G HA2 0.528 4.488 3.960 -0.001 0.000 0.343 262 G HA3 0.528 4.488 3.960 -0.001 0.000 0.343 262 G C -0.396 174.590 174.900 0.143 0.000 1.305 262 G CA -0.230 44.961 45.100 0.150 0.000 1.120 262 G HN 0.669 nan 8.290 nan 0.000 0.472 263 S N 0.156 115.899 115.700 0.071 0.000 2.607 263 S HA 0.735 5.204 4.470 -0.001 0.000 0.273 263 S C 0.364 174.450 174.600 -0.857 0.000 1.148 263 S CA -0.144 57.948 58.200 -0.179 0.000 0.833 263 S CB 1.868 64.990 63.200 -0.130 0.000 1.130 263 S HN 0.777 nan 8.310 nan 0.000 0.470 264 G N 0.034 108.120 108.800 -1.191 0.000 3.519 264 G HA2 0.364 4.324 3.960 -0.001 0.000 0.269 264 G HA3 0.364 4.324 3.960 -0.001 0.000 0.269 264 G C -0.406 173.924 174.900 -0.950 0.000 1.028 264 G CA -0.511 43.428 45.100 -1.935 0.000 0.809 264 G HN 0.570 nan 8.290 nan 0.000 0.521 265 K N 0.454 120.614 120.400 -0.400 0.000 2.463 265 K HA 0.328 4.647 4.320 -0.001 0.000 0.255 265 K C 0.241 176.897 176.600 0.093 0.000 0.942 265 K CA -0.884 55.342 56.287 -0.101 0.000 0.814 265 K CB 2.525 34.951 32.500 -0.123 0.000 1.122 265 K HN -0.082 nan 8.250 nan 0.000 0.425 266 I N 3.462 124.161 120.570 0.215 0.000 2.315 266 I HA -0.333 3.837 4.170 -0.001 0.000 0.251 266 I C 2.275 178.395 176.117 0.005 0.000 1.125 266 I CA 1.841 63.193 61.300 0.087 0.000 1.392 266 I CB 0.004 38.025 38.000 0.035 0.000 1.065 266 I HN 0.697 nan 8.210 nan 0.000 0.424 267 E N 0.267 120.465 120.200 -0.002 0.000 2.077 267 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 267 E C 2.353 178.930 176.600 -0.038 0.000 0.989 267 E CA 1.485 57.870 56.400 -0.025 0.000 0.800 267 E CB -0.741 28.945 29.700 -0.025 0.000 0.746 267 E HN 0.525 nan 8.360 nan 0.000 0.452 268 R N 1.103 121.579 120.500 -0.040 0.000 2.115 268 R HA -0.022 4.318 4.340 -0.001 0.000 0.226 268 R C 2.386 178.655 176.300 -0.053 0.000 1.100 268 R CA 0.793 56.865 56.100 -0.047 0.000 0.980 268 R CB -0.042 30.224 30.300 -0.055 0.000 0.875 268 R HN 0.045 nan 8.270 nan 0.000 0.445 269 V N 0.908 120.794 119.914 -0.047 0.000 2.343 269 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 269 V C 2.483 178.505 176.094 -0.119 0.000 1.051 269 V CA 2.118 64.376 62.300 -0.070 0.000 1.036 269 V CB -0.608 31.180 31.823 -0.058 0.000 0.654 269 V HN 0.392 nan 8.190 nan 0.000 0.451 270 R N 0.430 120.872 120.500 -0.096 0.000 2.070 270 R HA -0.164 4.176 4.340 -0.001 0.000 0.233 270 R C 2.334 178.558 176.300 -0.126 0.000 1.137 270 R CA 1.748 57.782 56.100 -0.110 0.000 0.945 270 R CB -0.534 29.723 30.300 -0.073 0.000 0.845 270 R HN 0.456 nan 8.270 nan 0.000 0.430 271 A N 0.683 123.448 122.820 -0.092 0.000 1.940 271 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 271 A C 2.338 179.861 177.584 -0.102 0.000 1.176 271 A CA 1.826 53.817 52.037 -0.078 0.000 0.631 271 A CB -0.773 18.198 19.000 -0.049 0.000 0.814 271 A HN 0.589 nan 8.150 nan 0.000 0.446 272 A N -0.708 122.033 122.820 -0.131 0.000 1.873 272 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 272 A C 2.155 179.481 177.584 -0.430 0.000 1.186 272 A CA 1.705 53.651 52.037 -0.153 0.000 0.616 272 A CB -0.958 17.982 19.000 -0.099 0.000 0.823 272 A HN 0.434 nan 8.150 nan 0.000 0.442 273 V N 0.787 120.326 119.914 -0.626 0.000 2.720 273 V HA -0.162 3.958 4.120 -0.001 0.000 0.256 273 V C 2.070 177.892 176.094 -0.453 0.000 1.082 273 V CA 1.760 63.497 62.300 -0.937 0.000 1.101 273 V CB -0.728 30.755 31.823 -0.567 0.000 0.693 273 V HN 0.516 nan 8.190 nan 0.000 0.479 274 E N 0.419 120.473 120.200 -0.245 0.000 2.478 274 E HA -0.034 4.316 4.350 -0.001 0.000 0.198 274 E C 2.164 178.740 176.600 -0.040 0.000 1.046 274 E CA 0.946 57.281 56.400 -0.108 0.000 0.870 274 E CB -0.187 29.470 29.700 -0.072 0.000 0.818 274 E HN 0.604 nan 8.360 nan 0.000 0.527 275 A N 1.070 123.878 122.820 -0.020 0.000 2.209 275 A HA -0.131 4.189 4.320 -0.001 0.000 0.212 275 A C 1.685 179.358 177.584 0.149 0.000 1.158 275 A CA 0.558 52.656 52.037 0.103 0.000 0.742 275 A CB -0.265 18.858 19.000 0.206 0.000 0.790 275 A HN 0.154 nan 8.150 nan 0.000 0.472 276 E N -0.263 120.020 120.200 0.138 0.000 2.511 276 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 276 E C 1.055 177.703 176.600 0.081 0.000 1.066 276 E CA 1.030 57.520 56.400 0.150 0.000 0.871 276 E CB -0.106 29.697 29.700 0.171 0.000 0.863 276 E HN 0.752 nan 8.360 nan 0.000 0.520 277 T N -2.117 112.471 114.554 0.056 0.000 3.132 277 T HA 0.266 4.616 4.350 -0.001 0.000 0.274 277 T C 0.385 175.108 174.700 0.039 0.000 1.011 277 T CA -0.376 61.747 62.100 0.038 0.000 0.899 277 T CB -0.002 68.879 68.868 0.022 0.000 1.089 277 T HN -0.083 nan 8.240 nan 0.000 0.543 278 L N 1.751 123.005 121.223 0.053 0.000 2.276 278 L HA 0.609 4.949 4.340 -0.001 0.000 0.286 278 L C 0.333 177.235 176.870 0.053 0.000 1.061 278 L CA -0.938 53.934 54.840 0.053 0.000 0.807 278 L CB 1.193 43.292 42.059 0.067 0.000 1.177 278 L HN -0.044 nan 8.230 nan 0.000 0.429 282 R N 0.503 121.088 120.500 0.141 0.000 2.103 282 R HA -0.189 4.150 4.340 -0.001 0.000 0.242 282 R C 2.373 178.926 176.300 0.423 0.000 1.142 282 R CA 2.214 58.449 56.100 0.226 0.000 0.960 282 R CB -0.391 30.057 30.300 0.246 0.000 0.858 282 R HN 0.774 nan 8.270 nan 0.000 0.439 283 Q N 0.733 120.720 119.800 0.313 0.000 2.124 283 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 283 Q C 1.987 178.152 176.000 0.275 0.000 0.977 283 Q CA 1.587 57.568 55.803 0.295 0.000 0.850 283 Q CB 0.163 29.000 28.738 0.165 0.000 0.901 283 Q HN 0.419 nan 8.270 nan 0.000 0.429 284 Q N -1.471 118.461 119.800 0.220 0.000 2.230 284 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 284 Q C 1.430 177.563 176.000 0.222 0.000 0.963 284 Q CA 1.057 56.967 55.803 0.180 0.000 0.866 284 Q CB -0.138 28.685 28.738 0.141 0.000 0.931 284 Q HN 0.498 nan 8.270 nan 0.000 0.452 285 W N 0.243 121.584 121.300 0.068 0.000 2.378 285 W HA -0.148 4.512 4.660 -0.001 0.000 0.313 285 W C 1.367 177.907 176.519 0.036 0.000 1.197 285 W CA 1.353 58.700 57.345 0.004 0.000 1.304 285 W CB -0.275 28.992 29.460 -0.321 0.000 1.148 285 W HN 0.017 nan 8.180 nan 0.000 0.494 286 F N 0.484 120.684 119.950 0.417 0.000 2.171 286 F HA -0.145 4.382 4.527 0.000 0.000 0.300 286 F C 2.504 178.335 175.800 0.050 0.000 1.090 286 F CA 1.915 60.063 58.000 0.248 0.000 1.293 286 F CB -0.765 38.395 39.000 0.267 0.000 1.013 286 F HN -0.257 nan 8.300 nan 0.000 0.486 287 R N 0.216 120.851 120.500 0.223 0.000 2.081 287 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 287 R C 2.172 178.457 176.300 -0.026 0.000 1.131 287 R CA 1.515 57.667 56.100 0.088 0.000 0.960 287 R CB -0.523 29.825 30.300 0.079 0.000 0.856 287 R HN 0.315 nan 8.270 nan 0.000 0.436 288 I N 0.167 120.693 120.570 -0.073 0.000 2.090 288 I HA -0.303 3.867 4.170 -0.001 0.000 0.236 288 I C 2.790 178.712 176.117 -0.326 0.000 1.064 288 I CA 1.174 62.338 61.300 -0.227 0.000 1.324 288 I CB -0.372 37.448 38.000 -0.299 0.000 1.044 288 I HN 0.169 nan 8.210 nan 0.000 0.399 289 R N 1.439 121.734 120.500 -0.343 0.000 2.136 289 R HA -0.309 4.031 4.340 -0.001 0.000 0.242 289 R C 2.359 178.518 176.300 -0.235 0.000 1.131 289 R CA 2.510 58.401 56.100 -0.349 0.000 0.937 289 R CB -0.411 29.636 30.300 -0.421 0.000 0.863 289 R HN 0.263 nan 8.270 nan 0.000 0.435 290 K N -0.413 119.913 120.400 -0.123 0.000 2.103 290 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 290 K C 1.881 178.369 176.600 -0.187 0.000 1.048 290 K CA 1.549 57.758 56.287 -0.130 0.000 0.930 290 K CB -0.163 32.322 32.500 -0.025 0.000 0.716 290 K HN 0.311 nan 8.250 nan 0.000 0.444 291 A N 0.782 123.501 122.820 -0.168 0.000 1.969 291 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 291 A C 2.258 179.733 177.584 -0.182 0.000 1.169 291 A CA 1.620 53.559 52.037 -0.164 0.000 0.635 291 A CB -0.597 18.313 19.000 -0.151 0.000 0.810 291 A HN 0.482 nan 8.150 nan 0.000 0.445 292 A N -0.892 121.793 122.820 -0.224 0.000 1.930 292 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 292 A C 1.999 179.534 177.584 -0.081 0.000 1.175 292 A CA 1.518 53.449 52.037 -0.178 0.000 0.627 292 A CB -0.368 18.407 19.000 -0.375 0.000 0.815 292 A HN 0.382 nan 8.150 nan 0.000 0.443 293 L N -1.826 119.259 121.223 -0.229 0.000 2.051 293 L HA 0.320 4.659 4.340 -0.001 0.000 0.202 293 L C 2.007 178.643 176.870 -0.391 0.000 1.097 293 L CA 2.370 56.991 54.840 -0.365 0.000 0.762 293 L CB -0.848 40.776 42.059 -0.726 0.000 0.913 293 L HN 0.625 nan 8.230 nan 0.000 0.447 294 G N -2.981 105.543 108.800 -0.460 0.000 2.234 294 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.153 294 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.153 294 G C -0.332 174.530 174.900 -0.063 0.000 1.013 294 G CA -0.088 44.890 45.100 -0.202 0.000 0.712 294 G HN 0.369 nan 8.290 nan 0.000 0.491 295 Y N -0.935 119.374 120.300 0.016 0.000 2.670 295 Y HA 0.771 5.321 4.550 -0.001 0.000 0.334 295 Y C -0.319 175.605 175.900 0.039 0.000 1.185 295 Y CA -1.696 56.418 58.100 0.023 0.000 1.053 295 Y CB 0.171 38.646 38.460 0.026 0.000 1.298 295 Y HN -0.049 nan 8.280 nan 0.000 0.459 296 D N 0.029 120.577 120.400 0.246 0.000 2.376 296 D HA 0.296 4.936 4.640 -0.001 0.000 0.281 296 D C -0.311 176.112 176.300 0.205 0.000 1.215 296 D CA 0.202 54.300 54.000 0.162 0.000 1.062 296 D CB 0.662 41.517 40.800 0.091 0.000 1.124 296 D HN 0.589 nan 8.370 nan 0.000 0.550 297 V N -0.799 119.181 119.914 0.110 0.000 5.534 297 V HA 0.012 4.132 4.120 -0.001 0.000 0.325 297 V C -1.687 174.498 176.094 0.152 0.000 0.622 297 V CA 0.642 62.998 62.300 0.094 0.000 1.198 297 V CB -2.501 29.385 31.823 0.105 0.000 1.407 297 V HN 0.920 nan 8.190 nan 0.000 0.477 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 nan 63.100 nan 0.000 0.800 298 P CB 0.000 nan 31.700 nan 0.000 0.726